1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

C12H12ClF10NO — CID 3272973

IUPAC1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H12ClF10NO/c13-12(22,23)11(20,21)10(18,19)9(16,17)8(14,15)7(25)24-5-3-1-2-4-6-24/h1-6H2
InChIKeyHZHUSYYNVXWJNG-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.76
Rot. Bonds5

About 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (PubChem CID 3272973) has the molecular formula C12H12ClF10NO and a molecular weight of 411.67 g/mol. Its IUPAC name is 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
PubChem CID3272973
Molecular FormulaC12H12ClF10NO
Molecular Weight411.67 g/mol
Exact Mass411.04
IUPAC Name1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H12ClF10NO/c13-12(22,23)11(20,21)10(18,19)9(16,17)8(14,15)7(25)24-5-3-1-2-4-6-24/h1-6H2
InChIKeyHZHUSYYNVXWJNG-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Difluoromethyl)azepan-2-one
CID 10844739
1-(Trifluoromethyl)hexahydro-1H-azepine-2-one
CID 67195444
1-(2,2,2-Trifluoroethyl)azepan-2-one
CID 158682383
6-Chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidin-1-ylhexan-1-one
CID 3412650
1-(Azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 3476678
11-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 3515688
N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide
CID 3534162
1-(Azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one
CID 3576017
8-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
CID 4047637
1-(Azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 4140438
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N,N-bis(2-methylpropyl)hexanamide
CID 4157925
N,N-di(butan-2-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
CID 4157926

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The IUPAC name of 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (CID 3272973) is 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is O=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The InChIKey is HZHUSYYNVXWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF10NO/c13-12(22,23)11(20,21)10(18,19)9(16,17)8(14,15)7(25)24-5-3-1-2-4-6-24/h1-6H2.
What are the key properties of 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one has a molecular weight of 411.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is sourced from PubChem (CID 3272973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).