2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine

C12H16F2N2OS — CID 63785690

IUPAC2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
SMILESNCCc1cc(F)c(N2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H16F2N2OS/c13-10-7-9(1-2-15)8-11(14)12(10)16-3-5-18(17)6-4-16/h7-8H,1-6,15H2
InChIKeyITDKKXQJJBQOFQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.03
Rot. Bonds3

About 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine

2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine (PubChem CID 63785690) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
PubChem CID63785690
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
SMILESNCCc1cc(F)c(N2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H16F2N2OS/c13-10-7-9(1-2-15)8-11(14)12(10)16-3-5-18(17)6-4-16/h7-8H,1-6,15H2
InChIKeyITDKKXQJJBQOFQ-UHFFFAOYSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine (CID 63785690) is 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine is NCCc1cc(F)c(N2CCS(=O)CC2)c(F)c1.
What is the InChIKey of 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The InChIKey is ITDKKXQJJBQOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c13-10-7-9(1-2-15)8-11(14)12(10)16-3-5-18(17)6-4-16/h7-8H,1-6,15H2.
What are the key properties of 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine has a molecular weight of 274.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 63785690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).