1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid

C14H17F2NO2 — CID 64563952

IUPAC1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO2/c15-11-5-6-12(16)10(8-11)9-17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19)
InChIKeyVNBDHQHIJGUORM-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.79
Rot. Bonds3

About 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid (PubChem CID 64563952) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
PubChem CID64563952
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO2/c15-11-5-6-12(16)10(8-11)9-17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19)
InChIKeyVNBDHQHIJGUORM-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid (CID 64563952) is 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid?
The InChIKey is VNBDHQHIJGUORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-11-5-6-12(16)10(8-11)9-17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7,9H2,(H,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).