4-(fluoromethyl)-3-methylbenzoic acid

C9H9FO2 — CID 91883690

IUPAC4-(fluoromethyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CF
InChIInChI=1S/C9H9FO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyVBTGFEIVUODHKD-UHFFFAOYSA-N
MW168.17 g/mol
LogP2.16
Rot. Bonds2

About 4-(fluoromethyl)-3-methylbenzoic acid

4-(fluoromethyl)-3-methylbenzoic acid (PubChem CID 91883690) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(fluoromethyl)-3-methylbenzoic acid
PubChem CID91883690
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name4-(fluoromethyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CF
InChIInChI=1S/C9H9FO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyVBTGFEIVUODHKD-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-methylbenzoic acid?
The IUPAC name of 4-(fluoromethyl)-3-methylbenzoic acid (CID 91883690) is 4-(fluoromethyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(fluoromethyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(fluoromethyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CF.
What is the InChIKey of 4-(fluoromethyl)-3-methylbenzoic acid?
The InChIKey is VBTGFEIVUODHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 4-(fluoromethyl)-3-methylbenzoic acid?
4-(fluoromethyl)-3-methylbenzoic acid has a molecular weight of 168.17 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-methylbenzoic acid is sourced from PubChem (CID 91883690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).