3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid

C14H10F2O2 — CID 67973995

IUPAC3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C14H10F2O2/c15-12-3-1-2-9(7-12)6-10-4-5-11(14(17)18)8-13(10)16/h1-5,7-8H,6H2,(H,17,18)
InChIKeyDCVDZLTVRVLPCA-UHFFFAOYSA-N
MW248.23 g/mol
LogP3.25
Rot. Bonds3

About 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid

3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid (PubChem CID 67973995) has the molecular formula C14H10F2O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
PubChem CID67973995
Molecular FormulaC14H10F2O2
Molecular Weight248.23 g/mol
Exact Mass248.06
IUPAC Name3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C14H10F2O2/c15-12-3-1-2-9(7-12)6-10-4-5-11(14(17)18)8-13(10)16/h1-5,7-8H,6H2,(H,17,18)
InChIKeyDCVDZLTVRVLPCA-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
3-[(2,4-difluorophenyl)methylcarbamoyl]benzoic acid
CID 62229810
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-fluoro-4-[(3-fluorophenyl)methyl]benzamide
CID 67974093
3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid
CID 11683958
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid (CID 67973995) is 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid is O=C(O)c1ccc(Cc2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid?
The InChIKey is DCVDZLTVRVLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2/c15-12-3-1-2-9(7-12)6-10-4-5-11(14(17)18)8-13(10)16/h1-5,7-8H,6H2,(H,17,18).
What are the key properties of 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid?
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid has a molecular weight of 248.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 67973995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).