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

C8H16F2N2S — CID 126985322

IUPAC2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(F)(F)CN1CCCSCC1
InChIInChI=1S/C8H16F2N2S/c9-8(10,6-11)7-12-2-1-4-13-5-3-12/h1-7,11H2
InChIKeyPWPZLGLWZBLLNT-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.02
Rot. Bonds3

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

2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 126985322) has the molecular formula C8H16F2N2S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID126985322
Molecular FormulaC8H16F2N2S
Molecular Weight210.29 g/mol
Exact Mass210.10
IUPAC Name2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(F)(F)CN1CCCSCC1
InChIInChI=1S/C8H16F2N2S/c9-8(10,6-11)7-12-2-1-4-13-5-3-12/h1-7,11H2
InChIKeyPWPZLGLWZBLLNT-UHFFFAOYSA-N
XLogP1.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.02
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-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 126985322) is 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine is NCC(F)(F)CN1CCCSCC1.
What is the InChIKey of 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is PWPZLGLWZBLLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2S/c9-8(10,6-11)7-12-2-1-4-13-5-3-12/h1-7,11H2.
What are the key properties of 2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine?
2,2-difluoro-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 210.29 g/mol, XLogP of 1.02, 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-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 126985322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).