4-(2,2-difluoropropyl)azepane-4-carboxylic acid

C10H17F2NO2 — CID 115032512

IUPAC4-(2,2-difluoropropyl)azepane-4-carboxylic acid
SMILESCC(F)(F)CC1(C(=O)O)CCCNCC1
InChIInChI=1S/C10H17F2NO2/c1-9(11,12)7-10(8(14)15)3-2-5-13-6-4-10/h13H,2-7H2,1H3,(H,14,15)
InChIKeyYRQMDMYCQDSZGU-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.88
Rot. Bonds3

About 4-(2,2-difluoropropyl)azepane-4-carboxylic acid

4-(2,2-difluoropropyl)azepane-4-carboxylic acid (PubChem CID 115032512) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-(2,2-difluoropropyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoropropyl)azepane-4-carboxylic acid
PubChem CID115032512
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name4-(2,2-difluoropropyl)azepane-4-carboxylic acid
SMILESCC(F)(F)CC1(C(=O)O)CCCNCC1
InChIInChI=1S/C10H17F2NO2/c1-9(11,12)7-10(8(14)15)3-2-5-13-6-4-10/h13H,2-7H2,1H3,(H,14,15)
InChIKeyYRQMDMYCQDSZGU-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid
CID 115047747
4-(1,1-difluoroethyl)piperidine-4-carboxylic acid
CID 84772593
1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
CID 114497614
3-(methoxymethyl)piperidine-3-carboxylic acid;hydrochloride
CID 122163546
4-(propan-2-yloxymethyl)piperidine-4-carboxylic acid
CID 159694800
3-(aminomethyl)piperidine-3-carboxylic acid
CID 130939829
(3R)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 124593028
chloroethane;3-propylpiperidine-3-carboxylic acid
CID 158782961
4-(2-methoxyethyl)piperidine-4-carboxylic acid;hydrochloride
CID 67624891
1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
CID 114497612
pyrrolidine;2,2,2-trifluoroacetic acid
CID 56840277
3-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 63140661

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropyl)azepane-4-carboxylic acid?
The IUPAC name of 4-(2,2-difluoropropyl)azepane-4-carboxylic acid (CID 115032512) is 4-(2,2-difluoropropyl)azepane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoropropyl)azepane-4-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoropropyl)azepane-4-carboxylic acid is CC(F)(F)CC1(C(=O)O)CCCNCC1.
What is the InChIKey of 4-(2,2-difluoropropyl)azepane-4-carboxylic acid?
The InChIKey is YRQMDMYCQDSZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-9(11,12)7-10(8(14)15)3-2-5-13-6-4-10/h13H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-(2,2-difluoropropyl)azepane-4-carboxylic acid?
4-(2,2-difluoropropyl)azepane-4-carboxylic acid has a molecular weight of 221.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropyl)azepane-4-carboxylic acid is sourced from PubChem (CID 115032512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).