1-(3,3-difluoropropyl)azepane-4-carboxylic acid

C10H17F2NO2 — CID 84686567

IUPAC1-(3,3-difluoropropyl)azepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(CCC(F)F)CC1
InChIInChI=1S/C10H17F2NO2/c11-9(12)4-7-13-5-1-2-8(3-6-13)10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyKNMHNNDBQURJKI-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.83
Rot. Bonds4

About 1-(3,3-difluoropropyl)azepane-4-carboxylic acid

1-(3,3-difluoropropyl)azepane-4-carboxylic acid (PubChem CID 84686567) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-(3,3-difluoropropyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-difluoropropyl)azepane-4-carboxylic acid
PubChem CID84686567
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name1-(3,3-difluoropropyl)azepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(CCC(F)F)CC1
InChIInChI=1S/C10H17F2NO2/c11-9(12)4-7-13-5-1-2-8(3-6-13)10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyKNMHNNDBQURJKI-UHFFFAOYSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-(3,3,3-trifluoropropyl)piperidine-4-carboxylic acid
CID 59333911
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
CID 43808024
1-(3,3-difluoropropyl)-3-methylpiperidine
CID 176946116
1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
CID 43808023
1-[1-(3-methylbutyl)piperidin-3-yl]pyrrolidine-3-carboxylic acid
CID 117005840
1-[2-(dimethylamino)ethyl]piperidine-4-carboxylic acid
CID 6484124
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
1-(2-piperidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55149905
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropyl)azepane-4-carboxylic acid?
The IUPAC name of 1-(3,3-difluoropropyl)azepane-4-carboxylic acid (CID 84686567) is 1-(3,3-difluoropropyl)azepane-4-carboxylic acid.
What is the SMILES notation for 1-(3,3-difluoropropyl)azepane-4-carboxylic acid?
The canonical SMILES for 1-(3,3-difluoropropyl)azepane-4-carboxylic acid is O=C(O)C1CCCN(CCC(F)F)CC1.
What is the InChIKey of 1-(3,3-difluoropropyl)azepane-4-carboxylic acid?
The InChIKey is KNMHNNDBQURJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c11-9(12)4-7-13-5-1-2-8(3-6-13)10(14)15/h8-9H,1-7H2,(H,14,15).
What are the key properties of 1-(3,3-difluoropropyl)azepane-4-carboxylic acid?
1-(3,3-difluoropropyl)azepane-4-carboxylic acid has a molecular weight of 221.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropyl)azepane-4-carboxylic acid is sourced from PubChem (CID 84686567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).