1-fluoroazepan-2-one

C6H10FNO — CID 14594961

IUPAC1-fluoroazepan-2-one
SMILESO=C1CCCCCN1F
InChIInChI=1S/C6H10FNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
InChIKeyPTRYCJXWVNKZOZ-UHFFFAOYSA-N
MW131.15 g/mol
LogP1.27
Rot. Bonds

About 1-fluoroazepan-2-one

1-fluoroazepan-2-one (PubChem CID 14594961) has the molecular formula C6H10FNO and a molecular weight of 131.15 g/mol. Its IUPAC name is 1-fluoroazepan-2-one.

Molecular Properties

Compound Name1-fluoroazepan-2-one
PubChem CID14594961
Molecular FormulaC6H10FNO
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Name1-fluoroazepan-2-one
SMILESO=C1CCCCCN1F
InChIInChI=1S/C6H10FNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
InChIKeyPTRYCJXWVNKZOZ-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-Methylcaprolactam
CID 17369
1-Ethylazepan-2-one
CID 29779
Magnesium, bromo(hexahydro-2H-azepin-2-onato-kappaN1)-
CID 86947
Sodium caprolactamate
CID 10964565
1-Bromohexahydro-2H-azepin-2-one
CID 75541
1-(Azepan-1-yl)hexan-1-one
CID 246832
1-Chlorohexahydro-2H-azepin-2-one
CID 88061
1-Hexylazepan-2-one
CID 181537
2H-Azepin-2-one, 1-(chloromethyl)hexahydro-
CID 12224616
1-Pentylazepan-2-one
CID 12833261
1-(Difluoromethyl)azepan-2-one
CID 10844739
3-Fluoro-1-methylazepan-2-one
CID 23349516

Frequently Asked Questions

What is the IUPAC name of 1-fluoroazepan-2-one?
The IUPAC name of 1-fluoroazepan-2-one (CID 14594961) is 1-fluoroazepan-2-one.
What is the SMILES notation for 1-fluoroazepan-2-one?
The canonical SMILES for 1-fluoroazepan-2-one is O=C1CCCCCN1F.
What is the InChIKey of 1-fluoroazepan-2-one?
The InChIKey is PTRYCJXWVNKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2.
What are the key properties of 1-fluoroazepan-2-one?
1-fluoroazepan-2-one has a molecular weight of 131.15 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroazepan-2-one is sourced from PubChem (CID 14594961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).