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Chemical ID: 7967939
Chemical ID:
7967939
Name [?]:
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)aniline
SMILES [?]:
c1ccc2c(c1)CCN(C2)c3ccc(cc3C(F)(F)F)N
InChi [?]:
InChI=1/C16H15F3N2/c17-16(18,19)14-9-13(20)5-6-15(14)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,12,7,8,15,10,5,4,14,16,11,17,18,19,20,21,9/E:(17,18,19)/rA:21cCCCCCCCCNCCCCCCCCFFFN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;d12;s13;d14;d11s15;s16;s17;s17;s17;s14;/rC:-.0167,1.3769,.0096;1.1732,2.081,.002;2.3754,1.4027,-.0137;2.3962,.0163,-.0218;1.2082,-.6846,-.0134;.0021,-.0041,.002;1.1969,-2.1924,-.0201;2.5797,-2.7099,-.4207;3.5891,-2.0684,.4336;3.7259,-.6894,-.0411;4.806,-2.7077,.168;5.3366,-2.6852,-1.1153;6.5367,-3.3157,-1.3772;7.213,-3.9727,-.3576;6.6826,-3.9952,.9253;5.4851,-3.3593,1.1887;4.9096,-3.3832,2.5812;5.7612,-4.1039,3.4254;4.7819,-2.0733,3.0556;3.6516,-3.9947,2.5555;8.4294,-4.6127,-.6234;
Chemical Details
Atom Count
Formula: | C12H14F3NO |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.39331 |
Area: | 438.054 |
Solvation: | -2.55804 |
Coulombic: | -42.7328 |
Bond Count [?]
All: | 38 |
Single: | 32 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.299 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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