3-fluoro-1-methylazepan-2-one

C7H12FNO — CID 23349516

IUPAC3-fluoro-1-methylazepan-2-one
SMILESCN1CCCCC(F)C1=O
InChIInChI=1S/C7H12FNO/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3
InChIKeyLRNPOPMFYDIGOC-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.97
Rot. Bonds

About 3-fluoro-1-methylazepan-2-one

3-fluoro-1-methylazepan-2-one (PubChem CID 23349516) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-fluoro-1-methylazepan-2-one.

Molecular Properties

Compound Name3-fluoro-1-methylazepan-2-one
PubChem CID23349516
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name3-fluoro-1-methylazepan-2-one
SMILESCN1CCCCC(F)C1=O
InChIInChI=1S/C7H12FNO/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3
InChIKeyLRNPOPMFYDIGOC-UHFFFAOYSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-Methylcaprolactam
CID 17369
N-Acetylcaprolactam
CID 15904
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-Octylazepin-2-one
CID 2754067
1-(Azepan-1-yl)hexan-1-one
CID 246832
1-Chlorohexahydro-2H-azepin-2-one
CID 88061
1-Hexylazepan-2-one
CID 181537
1-(Azepan-1-yl)butan-1-one
CID 303113
2H-Azepin-2-one, 1-(chloromethyl)hexahydro-
CID 12224616

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methylazepan-2-one?
The IUPAC name of 3-fluoro-1-methylazepan-2-one (CID 23349516) is 3-fluoro-1-methylazepan-2-one.
What is the SMILES notation for 3-fluoro-1-methylazepan-2-one?
The canonical SMILES for 3-fluoro-1-methylazepan-2-one is CN1CCCCC(F)C1=O.
What is the InChIKey of 3-fluoro-1-methylazepan-2-one?
The InChIKey is LRNPOPMFYDIGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3.
What are the key properties of 3-fluoro-1-methylazepan-2-one?
3-fluoro-1-methylazepan-2-one has a molecular weight of 145.18 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methylazepan-2-one is sourced from PubChem (CID 23349516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).