1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine

C16H24F2N2S — CID 107459832

IUPAC1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
SMILESCC(N)Cc1cc(F)c(N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C16H24F2N2S/c1-11(19)8-12-9-13(17)15(14(18)10-12)20-5-4-16(2,3)21-7-6-20/h9-11H,4-8,19H2,1-3H3
InChIKeyZEAQQSRXUMJROR-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine

1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine (PubChem CID 107459832) has the molecular formula C16H24F2N2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
PubChem CID107459832
Molecular FormulaC16H24F2N2S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
SMILESCC(N)Cc1cc(F)c(N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C16H24F2N2S/c1-11(19)8-12-9-13(17)15(14(18)10-12)20-5-4-16(2,3)21-7-6-20/h9-11H,4-8,19H2,1-3H3
InChIKeyZEAQQSRXUMJROR-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
CID 107453113
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorophenyl]propan-2-amine
CID 63816512
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine (CID 107459832) is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine is CC(N)Cc1cc(F)c(N2CCSC(C)(C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine?
The InChIKey is ZEAQQSRXUMJROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2S/c1-11(19)8-12-9-13(17)15(14(18)10-12)20-5-4-16(2,3)21-7-6-20/h9-11H,4-8,19H2,1-3H3.
What are the key properties of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine?
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine has a molecular weight of 314.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine is sourced from PubChem (CID 107459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).