3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid

C21H14ClF3O3 — CID 155154013

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)c1
InChIInChI=1S/C21H14ClF3O3/c22-18-11-17(21(23,24)25)6-7-19(18)28-12-13-8-15(10-16(9-13)20(26)27)14-4-2-1-3-5-14/h1-11H,12H2,(H,26,27)
InChIKeyWYSUPNWATDOQCJ-UHFFFAOYSA-N
MW406.79 g/mol
LogP6.30
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid (PubChem CID 155154013) has the molecular formula C21H14ClF3O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
PubChem CID155154013
Molecular FormulaC21H14ClF3O3
Molecular Weight406.79 g/mol
Exact Mass406.06
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)c1
InChIInChI=1S/C21H14ClF3O3/c22-18-11-17(21(23,24)25)6-7-19(18)28-12-13-8-15(10-16(9-13)20(26)27)14-4-2-1-3-5-14/h1-11H,12H2,(H,26,27)
InChIKeyWYSUPNWATDOQCJ-UHFFFAOYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid
CID 155154141
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate
CID 155145903
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 155154216
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10030034

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid (CID 155154013) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid is O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid?
The InChIKey is WYSUPNWATDOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3O3/c22-18-11-17(21(23,24)25)6-7-19(18)28-12-13-8-15(10-16(9-13)20(26)27)14-4-2-1-3-5-14/h1-11H,12H2,(H,26,27).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid has a molecular weight of 406.79 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid is sourced from PubChem (CID 155154013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).