3,4-bis(fluoromethyl)benzoic acid

C9H8F2O2 — CID 67445489

IUPAC3,4-bis(fluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CF)c(CF)c1
InChIInChI=1S/C9H8F2O2/c10-4-7-2-1-6(9(12)13)3-8(7)5-11/h1-3H,4-5H2,(H,12,13)
InChIKeyNYFSCMLNMDZIAR-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.32
Rot. Bonds3

About 3,4-bis(fluoromethyl)benzoic acid

3,4-bis(fluoromethyl)benzoic acid (PubChem CID 67445489) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3,4-bis(fluoromethyl)benzoic acid.

Molecular Properties

Compound Name3,4-bis(fluoromethyl)benzoic acid
PubChem CID67445489
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3,4-bis(fluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CF)c(CF)c1
InChIInChI=1S/C9H8F2O2/c10-4-7-2-1-6(9(12)13)3-8(7)5-11/h1-3H,4-5H2,(H,12,13)
InChIKeyNYFSCMLNMDZIAR-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
2-[4-fluoro-2-(fluoromethyl)phenyl]acetic acid
CID 141066600

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(fluoromethyl)benzoic acid?
The IUPAC name of 3,4-bis(fluoromethyl)benzoic acid (CID 67445489) is 3,4-bis(fluoromethyl)benzoic acid.
What is the SMILES notation for 3,4-bis(fluoromethyl)benzoic acid?
The canonical SMILES for 3,4-bis(fluoromethyl)benzoic acid is O=C(O)c1ccc(CF)c(CF)c1.
What is the InChIKey of 3,4-bis(fluoromethyl)benzoic acid?
The InChIKey is NYFSCMLNMDZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c10-4-7-2-1-6(9(12)13)3-8(7)5-11/h1-3H,4-5H2,(H,12,13).
What are the key properties of 3,4-bis(fluoromethyl)benzoic acid?
3,4-bis(fluoromethyl)benzoic acid has a molecular weight of 186.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(fluoromethyl)benzoic acid is sourced from PubChem (CID 67445489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).