2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

C13H18F2N2O3S — CID 43581264

IUPAC2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESNCC(c1ccc(OC(F)F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18F2N2O3S/c14-13(15)20-11-3-1-10(2-4-11)12(9-16)17-5-7-21(18,19)8-6-17/h1-4,12-13H,5-9,16H2
InChIKeyBJKCQCMHVDKNEZ-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.02
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (PubChem CID 43581264) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
PubChem CID43581264
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESNCC(c1ccc(OC(F)F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18F2N2O3S/c14-13(15)20-11-3-1-10(2-4-11)12(9-16)17-5-7-21(18,19)8-6-17/h1-4,12-13H,5-9,16H2
InChIKeyBJKCQCMHVDKNEZ-UHFFFAOYSA-N
XLogP1.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methoxyphenyl)ethanamine
CID 43581263
2-[4-(difluoromethoxy)phenyl]-2-pyrrolidin-1-ylethanamine
CID 16790891
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43581330
2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581296
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 43581265
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-methylphenyl)ethanamine
CID 43581361
2-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
CID 83219179
2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine
CID 114083369
(2R)-2-morpholin-4-yl-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 30114876
1-[4-(difluoromethoxy)phenyl]-N-piperidin-1-ylethane-1,2-diamine
CID 83011708
2-(2,4-dimethylphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581276
2-[4-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanamine
CID 112512800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (CID 43581264) is 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is NCC(c1ccc(OC(F)F)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The InChIKey is BJKCQCMHVDKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c14-13(15)20-11-3-1-10(2-4-11)12(9-16)17-5-7-21(18,19)8-6-17/h1-4,12-13H,5-9,16H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine has a molecular weight of 320.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is sourced from PubChem (CID 43581264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).