4-(2,2-difluoro-4-methylpentyl)azepane

C12H23F2N — CID 105474641

IUPAC4-(2,2-difluoro-4-methylpentyl)azepane
SMILESCC(C)CC(F)(F)CC1CCCNCC1
InChIInChI=1S/C12H23F2N/c1-10(2)8-12(13,14)9-11-4-3-6-15-7-5-11/h10-11,15H,3-9H2,1-2H3
InChIKeyJXCVKAAXKXCXPP-UHFFFAOYSA-N
MW219.32 g/mol
LogP3.45
Rot. Bonds4

About 4-(2,2-difluoro-4-methylpentyl)azepane

4-(2,2-difluoro-4-methylpentyl)azepane (PubChem CID 105474641) has the molecular formula C12H23F2N and a molecular weight of 219.32 g/mol. Its IUPAC name is 4-(2,2-difluoro-4-methylpentyl)azepane.

Molecular Properties

Compound Name4-(2,2-difluoro-4-methylpentyl)azepane
PubChem CID105474641
Molecular FormulaC12H23F2N
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name4-(2,2-difluoro-4-methylpentyl)azepane
SMILESCC(C)CC(F)(F)CC1CCCNCC1
InChIInChI=1S/C12H23F2N/c1-10(2)8-12(13,14)9-11-4-3-6-15-7-5-11/h10-11,15H,3-9H2,1-2H3
InChIKeyJXCVKAAXKXCXPP-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(2,2-difluoro-4-methylpentyl)azepane 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

4-(2,2-difluorobutyl)azepane
CID 105445203
N,2-dimethyl-1-piperidin-4-ylpropan-2-amine
CID 84653930
4-(2,2,3,3-tetrafluoropropyl)piperidine
CID 130870167
4-(propan-2-ylsulfanylmethyl)azepane
CID 115070841
3,3-difluoro-4-piperidin-3-ylbutan-2-ol
CID 105446942
4-(6-methylheptyl)azonane
CID 18957808
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465003
4-[(1-methylcyclopentyl)methyl]azepane
CID 130578718
3-(1,1-difluoro-3-methylbutyl)pyrrolidine
CID 105436998
N-(azepan-4-ylmethyl)-2,2-difluoro-N-methylethanamine
CID 84674392
4-(3,3-difluoropropoxymethyl)azepane
CID 84675203

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4-methylpentyl)azepane?
The IUPAC name of 4-(2,2-difluoro-4-methylpentyl)azepane (CID 105474641) is 4-(2,2-difluoro-4-methylpentyl)azepane.
What is the SMILES notation for 4-(2,2-difluoro-4-methylpentyl)azepane?
The canonical SMILES for 4-(2,2-difluoro-4-methylpentyl)azepane is CC(C)CC(F)(F)CC1CCCNCC1.
What is the InChIKey of 4-(2,2-difluoro-4-methylpentyl)azepane?
The InChIKey is JXCVKAAXKXCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N/c1-10(2)8-12(13,14)9-11-4-3-6-15-7-5-11/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 4-(2,2-difluoro-4-methylpentyl)azepane?
4-(2,2-difluoro-4-methylpentyl)azepane has a molecular weight of 219.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4-methylpentyl)azepane is sourced from PubChem (CID 105474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).