3-benzyl-2,4,5-trifluorobenzoic acid

C14H9F3O2 — CID 139623097

IUPAC3-benzyl-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Cc2ccccc2)c1F
InChIInChI=1S/C14H9F3O2/c15-11-7-10(14(18)19)12(16)9(13(11)17)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)
InChIKeyCLQNMVRLCNDINP-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.39
Rot. Bonds3

About 3-benzyl-2,4,5-trifluorobenzoic acid

3-benzyl-2,4,5-trifluorobenzoic acid (PubChem CID 139623097) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-benzyl-2,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Name3-benzyl-2,4,5-trifluorobenzoic acid
PubChem CID139623097
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name3-benzyl-2,4,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(Cc2ccccc2)c1F
InChIInChI=1S/C14H9F3O2/c15-11-7-10(14(18)19)12(16)9(13(11)17)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)
InChIKeyCLQNMVRLCNDINP-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-benzyl-3,4-difluorophenyl)methanone;hydrazine
CID 174304693
aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid
CID 159365610
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-4-fluorobenzoic acid
CID 68960960
3,4-dibenzyl-2-fluorobenzamide
CID 69484098
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
4-benzyl-2-chlorobenzoic acid
CID 150746352
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4,5-trifluorobenzoic acid?
The IUPAC name of 3-benzyl-2,4,5-trifluorobenzoic acid (CID 139623097) is 3-benzyl-2,4,5-trifluorobenzoic acid.
What is the SMILES notation for 3-benzyl-2,4,5-trifluorobenzoic acid?
The canonical SMILES for 3-benzyl-2,4,5-trifluorobenzoic acid is O=C(O)c1cc(F)c(F)c(Cc2ccccc2)c1F.
What is the InChIKey of 3-benzyl-2,4,5-trifluorobenzoic acid?
The InChIKey is CLQNMVRLCNDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c15-11-7-10(14(18)19)12(16)9(13(11)17)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19).
What are the key properties of 3-benzyl-2,4,5-trifluorobenzoic acid?
3-benzyl-2,4,5-trifluorobenzoic acid has a molecular weight of 266.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 139623097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).