3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one

C15H19F2NO — CID 142476076

IUPAC3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2ccccc2C1)C(F)F
InChIInChI=1S/C15H19F2NO/c1-15(2,13(16)17)14(19)18-9-5-8-11-6-3-4-7-12(11)10-18/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyBQVHTZAURDQPJX-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.25
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one

3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one (PubChem CID 142476076) has the molecular formula C15H19F2NO and a molecular weight of 267.32 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one
PubChem CID142476076
Molecular FormulaC15H19F2NO
Molecular Weight267.32 g/mol
Exact Mass267.14
IUPAC Name3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2ccccc2C1)C(F)F
InChIInChI=1S/C15H19F2NO/c1-15(2,13(16)17)14(19)18-9-5-8-11-6-3-4-7-12(11)10-18/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyBQVHTZAURDQPJX-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one with MolForge

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Related Compounds

Tebutam
CID 92299
1-Benzylazepan-2-one
CID 1491068
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901489
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
N-benzyl-N,2,2-trimethylbutanamide
CID 4634732
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446757
N-[(2,3-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446778
N-[(3-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446782
N-[(2,5-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446783
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 121446847
N,2,2-Trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one (CID 142476076) is 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one is CC(C)(C(=O)N1CCCc2ccccc2C1)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one?
The InChIKey is BQVHTZAURDQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO/c1-15(2,13(16)17)14(19)18-9-5-8-11-6-3-4-7-12(11)10-18/h3-4,6-7,13H,5,8-10H2,1-2H3.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one?
3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one has a molecular weight of 267.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-one is sourced from PubChem (CID 142476076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).