1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine

C13H12F3NS — CID 70082177

IUPAC1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(c2ccccc2)C=CC=CC1SC(F)(F)F
InChIInChI=1S/C13H12F3NS/c14-13(15,16)18-11-8-4-5-9-12(11,17)10-6-2-1-3-7-10/h1-9,11H,17H2
InChIKeyJNVBXIUIRFACLA-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.59
Rot. Bonds2

About 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine

1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine (PubChem CID 70082177) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine
PubChem CID70082177
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(c2ccccc2)C=CC=CC1SC(F)(F)F
InChIInChI=1S/C13H12F3NS/c14-13(15,16)18-11-8-4-5-9-12(11,17)10-6-2-1-3-7-10/h1-9,11H,17H2
InChIKeyJNVBXIUIRFACLA-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine (CID 70082177) is 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine is NC1(c2ccccc2)C=CC=CC1SC(F)(F)F.
What is the InChIKey of 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is JNVBXIUIRFACLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c14-13(15,16)18-11-8-4-5-9-12(11,17)10-6-2-1-3-7-10/h1-9,11H,17H2.
What are the key properties of 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine?
1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 271.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 70082177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).