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Chemical ID: 6687191
Chemical ID:
6687191
Name [?]:
3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILES [?]:
c1cc(ccc1CCC(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,7,2,4,8,6,3,9,12,13,14,15,10,11/E:(1,2)(4,5)(11,12,13)(14,15)/rA:15nCCCCCCCCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9F3O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67805 |
Area: | 368.59 |
Solvation: | -2.53671 |
Coulombic: | -45.548 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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