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Chemical ID: 3990051
Chemical ID:
3990051
Name [?]:
2-[3-(trifluoromethyl)phenoxy]acetic acid
SMILES [?]:
c1cc(cc(c1)OCC(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C9H7F3O3/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,3,5,9,12,13,14,15,10,11,7/E:(10,11,12)(13,14)/rA:15nCCCCCCOCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7F3O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.90602 |
Area: | 361.419 |
Solvation: | -4.12946 |
Coulombic: | -52.6118 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.145 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.24 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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