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Chemical ID: 6475974
Chemical ID:
6475974
Name [?]:
2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILES [?]:
c1cc(c(cc1C(F)(F)F)NC(=O)C2CC2C(=O)O)F
InChi [?]:
InChI=1/C12H9F4NO3/c13-8-2-1-5(12(14,15)16)3-9(8)17-10(18)6-4-7(6)11(19)20/h1-3,6-7H,4H2,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,5,15,6,14,16,3,4,12,17,7,20,8,9,10,11,13,18,19/E:(14,15,16)(19,20)/rA:20cCCCCCCCFFFNCOCCCCOOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s14;s14s15;s16;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9F4NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.70104 |
Area: | 420.424 |
Solvation: | -4.80957 |
Coulombic: | -66.5408 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.198 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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