2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

C15H17F3N2S — CID 115066809

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(Cc3ccccc3C(F)(F)F)SC2C1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-9(11)7-14-20-12-6-5-10(19)8-13(12)21-14/h1-4,10,12-13H,5-8,19H2
InChIKeyFNKJPNBRPCMYDO-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.64
Rot. Bonds2

About 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (PubChem CID 115066809) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
PubChem CID115066809
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(Cc3ccccc3C(F)(F)F)SC2C1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-9(11)7-14-20-12-6-5-10(19)8-13(12)21-14/h1-4,10,12-13H,5-8,19H2
InChIKeyFNKJPNBRPCMYDO-UHFFFAOYSA-N
XLogP3.64
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066689
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 66010679
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705493
5-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 68763516
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
3-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117151601
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 77091258
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
2-[2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanamine
CID 115061168
2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117155697
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (CID 115066809) is 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is NC1CCC2N=C(Cc3ccccc3C(F)(F)F)SC2C1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The InChIKey is FNKJPNBRPCMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-9(11)7-14-20-12-6-5-10(19)8-13(12)21-14/h1-4,10,12-13H,5-8,19H2.
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine has a molecular weight of 314.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115066809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).