2,3,5-trifluoro-4-phenylmethoxybenzoic acid

C14H9F3O3 — CID 163233773

IUPAC2,3,5-trifluoro-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(F)c(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H9F3O3/c15-10-6-9(14(18)19)11(16)12(17)13(10)20-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyQBADXGGABKYWKF-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.38
Rot. Bonds4

About 2,3,5-trifluoro-4-phenylmethoxybenzoic acid

2,3,5-trifluoro-4-phenylmethoxybenzoic acid (PubChem CID 163233773) has the molecular formula C14H9F3O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2,3,5-trifluoro-4-phenylmethoxybenzoic acid
PubChem CID163233773
Molecular FormulaC14H9F3O3
Molecular Weight282.22 g/mol
Exact Mass282.05
IUPAC Name2,3,5-trifluoro-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(F)c(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H9F3O3/c15-10-6-9(14(18)19)11(16)12(17)13(10)20-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyQBADXGGABKYWKF-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
4-chloro-2-fluoro-3-phenylmethoxybenzoic acid
CID 164891597
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
3-benzyl-2,4,5-trifluorobenzoic acid
CID 139623097
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-phenylmethoxybenzoic acid?
The IUPAC name of 2,3,5-trifluoro-4-phenylmethoxybenzoic acid (CID 163233773) is 2,3,5-trifluoro-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2,3,5-trifluoro-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2,3,5-trifluoro-4-phenylmethoxybenzoic acid is O=C(O)c1cc(F)c(OCc2ccccc2)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-phenylmethoxybenzoic acid?
The InChIKey is QBADXGGABKYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3/c15-10-6-9(14(18)19)11(16)12(17)13(10)20-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 2,3,5-trifluoro-4-phenylmethoxybenzoic acid?
2,3,5-trifluoro-4-phenylmethoxybenzoic acid has a molecular weight of 282.22 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 163233773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).