2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C10H12ClF2NS — CID 82696632

IUPAC2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C10H12ClF2NS/c11-9-4-6-7(14-5-10(12)13)2-1-3-8(6)15-9/h4,7,10,14H,1-3,5H2
InChIKeyVJPYWZTVVZZUAD-UHFFFAOYSA-N
MW251.73 g/mol
LogP3.63
Rot. Bonds3

About 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82696632) has the molecular formula C10H12ClF2NS and a molecular weight of 251.73 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82696632
Molecular FormulaC10H12ClF2NS
Molecular Weight251.73 g/mol
Exact Mass251.03
IUPAC Name2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C10H12ClF2NS/c11-9-4-6-7(14-5-10(12)13)2-1-3-8(6)15-9/h4,7,10,14H,1-3,5H2
InChIKeyVJPYWZTVVZZUAD-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82696632) is 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VJPYWZTVVZZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NS/c11-9-4-6-7(14-5-10(12)13)2-1-3-8(6)15-9/h4,7,10,14H,1-3,5H2.
What are the key properties of 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 251.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82696632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).