N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C14H15F3N2S — CID 106362670

IUPACN-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESFc1ccc(NC2=NC3CCCCC3CS2)c(F)c1F
InChIInChI=1S/C14H15F3N2S/c15-9-5-6-11(13(17)12(9)16)19-14-18-10-4-2-1-3-8(10)7-20-14/h5-6,8,10H,1-4,7H2,(H,18,19)
InChIKeyCGQDAIORXCNQRV-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.18
Rot. Bonds1

About N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362670) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362670
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC NameN-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESFc1ccc(NC2=NC3CCCCC3CS2)c(F)c1F
InChIInChI=1S/C14H15F3N2S/c15-9-5-6-11(13(17)12(9)16)19-14-18-10-4-2-1-3-8(10)7-20-14/h5-6,8,10H,1-4,7H2,(H,18,19)
InChIKeyCGQDAIORXCNQRV-UHFFFAOYSA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

N-(2-bromo-4-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362823
N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362748
N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362847
N-(2,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362621
N-(2,4-dibromophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362987
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362781
N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363353
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363400
N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363835
N-(4-fluoro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363764
N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362533
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362670) is N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Fc1ccc(NC2=NC3CCCCC3CS2)c(F)c1F.
What is the InChIKey of N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is CGQDAIORXCNQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c15-9-5-6-11(13(17)12(9)16)19-14-18-10-4-2-1-3-8(10)7-20-14/h5-6,8,10H,1-4,7H2,(H,18,19).
What are the key properties of N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 300.35 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).