4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one

C9H14F4N2O — CID 106291237

IUPAC4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one
SMILESO=C1CC(NCC(F)(F)C(F)F)CCCN1
InChIInChI=1S/C9H14F4N2O/c10-8(11)9(12,13)5-15-6-2-1-3-14-7(16)4-6/h6,8,15H,1-5H2,(H,14,16)
InChIKeyUKAOSJJLGOZLQE-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.15
Rot. Bonds4

About 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one

4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one (PubChem CID 106291237) has the molecular formula C9H14F4N2O and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one
PubChem CID106291237
Molecular FormulaC9H14F4N2O
Molecular Weight242.22 g/mol
Exact Mass242.10
IUPAC Name4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one
SMILESO=C1CC(NCC(F)(F)C(F)F)CCCN1
InChIInChI=1S/C9H14F4N2O/c10-8(11)9(12,13)5-15-6-2-1-3-14-7(16)4-6/h6,8,15H,1-5H2,(H,14,16)
InChIKeyUKAOSJJLGOZLQE-UHFFFAOYSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(Dimethylamino)propyl]-perfluorohexanamide
CID 139596925
5-Aminoazepan-2-one
CID 59657951
7-(Aminomethyl)-3,3-difluoroazepan-2-one
CID 137942681
4-Aminoazepan-2-one
CID 21584138
N-(azepan-4-yl)-2,2,2-trifluoroacetamide
CID 21059993
Difluorocaprolactam
CID 21427941
Trifluoro-caprolactam
CID 21427944
5,5-Difluoroazepan-2-one
CID 21731906
N-(4-aminohexan-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 58741476
1-(4-Aminoazepan-1-yl)-2,2,2-trifluoroethanone
CID 59290774
(3R)-3-amino-5,5-difluoroazepan-2-one
CID 68623603
7-(Trifluoromethyl)azepan-2-one
CID 69008884

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one (CID 106291237) is 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one is O=C1CC(NCC(F)(F)C(F)F)CCCN1.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one?
The InChIKey is UKAOSJJLGOZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O/c10-8(11)9(12,13)5-15-6-2-1-3-14-7(16)4-6/h6,8,15H,1-5H2,(H,14,16).
What are the key properties of 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one?
4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one has a molecular weight of 242.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one is sourced from PubChem (CID 106291237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).