4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride

C15H12ClF3O3 — CID 67852873

IUPAC4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3O3.ClH/c16-15(17,18)13-8-11(6-7-12(13)14(19)20)21-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,19,20);1H
InChIKeyVFKOQCCUJUUCSC-UHFFFAOYSA-N
MW332.71 g/mol
LogP4.40
Rot. Bonds4

About 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride

4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride (PubChem CID 67852873) has the molecular formula C15H12ClF3O3 and a molecular weight of 332.71 g/mol. Its IUPAC name is 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
PubChem CID67852873
Molecular FormulaC15H12ClF3O3
Molecular Weight332.71 g/mol
Exact Mass332.04
IUPAC Name4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3O3.ClH/c16-15(17,18)13-8-11(6-7-12(13)14(19)20)21-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,19,20);1H
InChIKeyVFKOQCCUJUUCSC-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
1-[4-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)phenyl]ethanone
CID 91864256
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
4-[(2-hydroxyphenoxy)methyl]-2-(trifluoromethyl)benzoic acid
CID 117220275
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride?
The IUPAC name of 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride (CID 67852873) is 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(OCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride?
The InChIKey is VFKOQCCUJUUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3.ClH/c16-15(17,18)13-8-11(6-7-12(13)14(19)20)21-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,19,20);1H.
What are the key properties of 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride?
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride has a molecular weight of 332.71 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 67852873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).