3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C12H16F3NS2 — CID 162546843

IUPAC3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1C=C(C2CSCCCS2)C(C(F)(F)F)=CC1
InChIInChI=1S/C12H16F3NS2/c13-12(14,15)10-3-2-8(16)6-9(10)11-7-17-4-1-5-18-11/h3,6,8,11H,1-2,4-5,7,16H2
InChIKeyXJWDFRNDDHAWST-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.37
Rot. Bonds1

About 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 162546843) has the molecular formula C12H16F3NS2 and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID162546843
Molecular FormulaC12H16F3NS2
Molecular Weight295.40 g/mol
Exact Mass295.07
IUPAC Name3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1C=C(C2CSCCCS2)C(C(F)(F)F)=CC1
InChIInChI=1S/C12H16F3NS2/c13-12(14,15)10-3-2-8(16)6-9(10)11-7-17-4-1-5-18-11/h3,6,8,11H,1-2,4-5,7,16H2
InChIKeyXJWDFRNDDHAWST-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 162546843) is 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is NC1C=C(C2CSCCCS2)C(C(F)(F)F)=CC1.
What is the InChIKey of 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is XJWDFRNDDHAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS2/c13-12(14,15)10-3-2-8(16)6-9(10)11-7-17-4-1-5-18-11/h3,6,8,11H,1-2,4-5,7,16H2.
What are the key properties of 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 295.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 162546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).