2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C16H24F2N2S — CID 107454319

IUPAC2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(C(F)F)cc2)CCS1
InChIInChI=1S/C16H24F2N2S/c1-16(2)7-8-20(9-10-21-16)14(11-19)12-3-5-13(6-4-12)15(17)18/h3-6,14-15H,7-11,19H2,1-2H3
InChIKeyJVQUUJOKKGAOFJ-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107454319) has the molecular formula C16H24F2N2S and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107454319
Molecular FormulaC16H24F2N2S
Molecular Weight314.44 g/mol
Exact Mass314.16
IUPAC Name2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(C(F)F)cc2)CCS1
InChIInChI=1S/C16H24F2N2S/c1-16(2)7-8-20(9-10-21-16)14(11-19)12-3-5-13(6-4-12)15(17)18/h3-6,14-15H,7-11,19H2,1-2H3
InChIKeyJVQUUJOKKGAOFJ-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine 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

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 107454005
2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(3,5-difluorophenyl)-2-(2,2-dimethylthiomorpholin-4-yl)ethanamine
CID 106528783
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454098
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
CID 107453958
2-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-fluorophenyl)ethanamine
CID 63156191
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
CID 107455022
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107454319) is 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(C(CN)c2ccc(C(F)F)cc2)CCS1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is JVQUUJOKKGAOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2S/c1-16(2)7-8-20(9-10-21-16)14(11-19)12-3-5-13(6-4-12)15(17)18/h3-6,14-15H,7-11,19H2,1-2H3.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 314.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107454319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).