4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid

C14H10ClFO2 — CID 116927200

IUPAC4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C14H10ClFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyKFBGXHJGZNKQEK-UHFFFAOYSA-N
MW264.68 g/mol
LogP3.77
Rot. Bonds3

About 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid

4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid (PubChem CID 116927200) has the molecular formula C14H10ClFO2 and a molecular weight of 264.68 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
PubChem CID116927200
Molecular FormulaC14H10ClFO2
Molecular Weight264.68 g/mol
Exact Mass264.04
IUPAC Name4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C14H10ClFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyKFBGXHJGZNKQEK-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-chloro(13C)benzoic acid
CID 66995527
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
1-[4-(2-aminoethyl)phenyl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052370
4-chlorobenzoic acid;fluoromethane
CID 174932068
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid (CID 116927200) is 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid is O=C(O)c1ccc(Cc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid?
The InChIKey is KFBGXHJGZNKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid?
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid has a molecular weight of 264.68 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 116927200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).