2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid

C14H17F2NO2 — CID 107935752

IUPAC2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
SMILESCC1CCCCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-9-5-3-2-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyCIDBCRKUDXCBEV-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.43
Rot. Bonds2

About 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid

2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid (PubChem CID 107935752) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
PubChem CID107935752
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
SMILESCC1CCCCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-9-5-3-2-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyCIDBCRKUDXCBEV-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 107536513
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
CID 114017923
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835271
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid (CID 107935752) is 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid is CC1CCCCCN1c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid?
The InChIKey is CIDBCRKUDXCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-5-3-2-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid?
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid is sourced from PubChem (CID 107935752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).