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Chemical ID: 7321590
Chemical ID:
7321590
Name [?]:
N-benzyl-3-[4-(trifluoromethyl)phenyl]-prop-2-enamide
SMILES [?]:
c1ccc(cc1)CNC(=O)C=Cc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C17H14F3NO/c18-17(19,20)15-9-6-13(7-10-15)8-11-16(22)21-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,18,12,15,17,11,7,13,4,16,9,19,20,21,22,8,10/E:(2,3)(4,5)(6,7)(9,10)(18,19,20)/rA:22nCCCCCCCNCOCCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3NO |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86163 |
Area: | 505.512 |
Solvation: | -2.77617 |
Coulombic: | -43.356 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 305.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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