N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H13ClF3NS — CID 63442256

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)c1ccc(NC2CCCc3sccc32)c(Cl)c1
InChIInChI=1S/C15H13ClF3NS/c16-11-8-9(15(17,18)19)4-5-13(11)20-12-2-1-3-14-10(12)6-7-21-14/h4-8,12,20H,1-3H2
InChIKeyCXXUCDLANRIHHK-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.91
Rot. Bonds2

About N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 63442256) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID63442256
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)c1ccc(NC2CCCc3sccc32)c(Cl)c1
InChIInChI=1S/C15H13ClF3NS/c16-11-8-9(15(17,18)19)4-5-13(11)20-12-2-1-3-14-10(12)6-7-21-14/h4-8,12,20H,1-3H2
InChIKeyCXXUCDLANRIHHK-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.79
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 63442256) is N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)c1ccc(NC2CCCc3sccc32)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CXXUCDLANRIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c16-11-8-9(15(17,18)19)4-5-13(11)20-12-2-1-3-14-10(12)6-7-21-14/h4-8,12,20H,1-3H2.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 331.79 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 63442256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).