1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone

C14H23F2NO — CID 114225573

IUPAC1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)C1CCCCCN1
InChIInChI=1S/C14H23F2NO/c15-14(16)7-4-5-11(10-14)9-13(18)12-6-2-1-3-8-17-12/h11-12,17H,1-10H2
InChIKeyXSACIXVTLKXDSL-UHFFFAOYSA-N
MW259.34 g/mol
LogP3.30
Rot. Bonds3

About 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone

1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225573) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225573
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC Name1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)C1CCCCCN1
InChIInChI=1S/C14H23F2NO/c15-14(16)7-4-5-11(10-14)9-13(18)12-6-2-1-3-8-17-12/h11-12,17H,1-10H2
InChIKeyXSACIXVTLKXDSL-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114225573) is 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone is O=C(CC1CCCC(F)(F)C1)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is XSACIXVTLKXDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO/c15-14(16)7-4-5-11(10-14)9-13(18)12-6-2-1-3-8-17-12/h11-12,17H,1-10H2.
What are the key properties of 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 259.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).