2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C15H22ClFN2S — CID 107454238

IUPAC2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(Cl)cc2F)CCS1
InChIInChI=1S/C15H22ClFN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(16)9-13(12)17/h3-4,9,14H,5-8,10,18H2,1-2H3
InChIKeyHZRIDCHIGIANID-UHFFFAOYSA-N
MW316.87 g/mol
LogP3.70
Rot. Bonds3

About 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107454238) has the molecular formula C15H22ClFN2S and a molecular weight of 316.87 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107454238
Molecular FormulaC15H22ClFN2S
Molecular Weight316.87 g/mol
Exact Mass316.12
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(Cl)cc2F)CCS1
InChIInChI=1S/C15H22ClFN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(16)9-13(12)17/h3-4,9,14H,5-8,10,18H2,1-2H3
InChIKeyHZRIDCHIGIANID-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454098
2-(4-chloro-2-fluorophenyl)-2-pyrrolidin-1-ylethanamine
CID 114842786
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-(azocan-1-yl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114842840
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-(2,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanamine
CID 55157458
2-(4-chloro-2-fluorophenyl)-2-(2-methylthiomorpholin-4-yl)ethanamine
CID 114843418
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245
2-(4-chloro-2-fluorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 114843208
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107454238) is 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(C(CN)c2ccc(Cl)cc2F)CCS1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is HZRIDCHIGIANID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(16)9-13(12)17/h3-4,9,14H,5-8,10,18H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 316.87 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107454238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).