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

C8H16F2N2OS — CID 127001339

IUPAC2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(F)(F)CN1CCCS(=O)CC1
InChIInChI=1S/C8H16F2N2OS/c9-8(10,6-11)7-12-2-1-4-14(13)5-3-12/h1-7,11H2
InChIKeyTWWZNEHQUGYIAV-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.03
Rot. Bonds3

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

2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 127001339) has the molecular formula C8H16F2N2OS and a molecular weight of 226.29 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine
PubChem CID127001339
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(F)(F)CN1CCCS(=O)CC1
InChIInChI=1S/C8H16F2N2OS/c9-8(10,6-11)7-12-2-1-4-14(13)5-3-12/h1-7,11H2
InChIKeyTWWZNEHQUGYIAV-UHFFFAOYSA-N
XLogP0.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.03
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-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine (CID 127001339) is 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine is NCC(F)(F)CN1CCCS(=O)CC1.
What is the InChIKey of 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is TWWZNEHQUGYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c9-8(10,6-11)7-12-2-1-4-14(13)5-3-12/h1-7,11H2.
What are the key properties of 2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine?
2,2-difluoro-3-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 226.29 g/mol, XLogP of 0.03, 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-(1-oxo-1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 127001339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).