2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine

C9H18F2N2S — CID 127008203

IUPAC2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine
SMILESCC1CCSCCN1CC(F)(F)CN
InChIInChI=1S/C9H18F2N2S/c1-8-2-4-14-5-3-13(8)7-9(10,11)6-12/h8H,2-7,12H2,1H3
InChIKeyQBRONWABUYLCHK-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.41
Rot. Bonds3

About 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine

2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 127008203) has the molecular formula C9H18F2N2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine
PubChem CID127008203
Molecular FormulaC9H18F2N2S
Molecular Weight224.32 g/mol
Exact Mass224.12
IUPAC Name2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine
SMILESCC1CCSCCN1CC(F)(F)CN
InChIInChI=1S/C9H18F2N2S/c1-8-2-4-14-5-3-13(8)7-9(10,11)6-12/h8H,2-7,12H2,1H3
InChIKeyQBRONWABUYLCHK-UHFFFAOYSA-N
XLogP1.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine (CID 127008203) is 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine is CC1CCSCCN1CC(F)(F)CN.
What is the InChIKey of 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is QBRONWABUYLCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2S/c1-8-2-4-14-5-3-13(8)7-9(10,11)6-12/h8H,2-7,12H2,1H3.
What are the key properties of 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine?
2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 224.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 127008203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).