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Chemical ID: 7432229
Chemical ID:
7432229
Name [?]:
4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
SMILES [?]:
c1ccc(cc1)n2c(cc(n2)C(F)(F)F)c3ccc(cc3)N
InChi [?]:
InChI=1/C16H12F3N3/c17-16(18,19)15-10-14(11-6-8-12(20)9-7-11)22(21-15)13-4-2-1-3-5-13/h1-10H,20H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,17,21,18,20,9,16,19,4,8,10,12,13,14,15,22,11,7/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)/rA:22nCCCCCCNCCCNCFFFCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;s12;s12;s8;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12F3N3 |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94188 |
Area: | 456.738 |
Solvation: | -2.47658 |
Coulombic: | -42.7592 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.282 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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