(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one

C11H19F2NO — CID 129348684

IUPAC(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one
SMILESC[C@@H](CC(F)F)C(=O)N1CCCCCC1
InChIInChI=1S/C11H19F2NO/c1-9(8-10(12)13)11(15)14-6-4-2-3-5-7-14/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyBPFFLMGNQYYNHM-VIFPVBQESA-N
MW219.27 g/mol
LogP2.68
Rot. Bonds3

About (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one

(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one (PubChem CID 129348684) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one
PubChem CID129348684
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one
SMILESC[C@@H](CC(F)F)C(=O)N1CCCCCC1
InChIInChI=1S/C11H19F2NO/c1-9(8-10(12)13)11(15)14-6-4-2-3-5-7-14/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyBPFFLMGNQYYNHM-VIFPVBQESA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Azaperhydroepinyl-2-methylpropan-1-one
CID 3956371
N-butyl-2-methyl-N-(trifluoromethyl)butanamide
CID 44550872
N-ethyl-2-propyl-N-(trifluoromethyl)pentanamide
CID 44550873
2,2,2-Trifluoro-3,4,5-trimethylazepan-1-yl)ethan-1-one
CID 172418726
Azacycloheptane, 1-pentafluoropropionyl-
CID 581164
2-methyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-N-propylbutanamide
CID 21020690
2-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)-N-propylbutanamide
CID 59017671
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-N,2-dimethylbutanamide
CID 59027287
N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide
CID 59027290
1-(3,3-Difluoropiperidin-1-yl)-3-methylbutan-1-one
CID 59665207
1-(4,4-Difluoropiperidin-1-yl)-3-methylbutan-1-one
CID 59665235
2,2,2-Trifluoro-1-(4-propan-2-ylazepan-1-yl)ethanone
CID 64201482

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one (CID 129348684) is (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one is C[C@@H](CC(F)F)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The InChIKey is BPFFLMGNQYYNHM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19F2NO/c1-9(8-10(12)13)11(15)14-6-4-2-3-5-7-14/h9-10H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one?
(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one has a molecular weight of 219.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one is sourced from PubChem (CID 129348684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).