4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine

C16H16F3NS — CID 115850597

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1cccc(C(F)(F)F)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H16F3NS/c17-16(18,19)12-6-3-5-11(8-12)15(20)14-9-10-4-1-2-7-13(10)21-14/h3,5-6,8-9,15H,1-2,4,7,20H2
InChIKeyFRVSAZVAILSELW-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.69
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 115850597) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID115850597
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1cccc(C(F)(F)F)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H16F3NS/c17-16(18,19)12-6-3-5-11(8-12)15(20)14-9-10-4-1-2-7-13(10)21-14/h3,5-6,8-9,15H,1-2,4,7,20H2
InChIKeyFRVSAZVAILSELW-UHFFFAOYSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 115854012
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107561932
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
(5-methylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 65105009
(S)-[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanamine
CID 170898673
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 107974770
(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 114978572
(4-fluoro-2,6-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 106877226
(3-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 106647646
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methoxy-3-methylphenyl)methanamine
CID 43464848

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine (CID 115850597) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine is NC(c1cccc(C(F)(F)F)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is FRVSAZVAILSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c17-16(18,19)12-6-3-5-11(8-12)15(20)14-9-10-4-1-2-7-13(10)21-14/h3,5-6,8-9,15H,1-2,4,7,20H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 311.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 115850597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).