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

C14H12ClF2NS — CID 82686284

IUPAC2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cccc(F)c1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H12ClF2NS/c15-13-7-8-11(5-2-6-12(8)19-13)18-14-9(16)3-1-4-10(14)17/h1,3-4,7,11,18H,2,5-6H2
InChIKeyUCNGZRLNASOZGT-UHFFFAOYSA-N
MW299.77 g/mol
LogP5.17
Rot. Bonds2

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

2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686284) has the molecular formula C14H12ClF2NS and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686284
Molecular FormulaC14H12ClF2NS
Molecular Weight299.77 g/mol
Exact Mass299.03
IUPAC Name2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cccc(F)c1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H12ClF2NS/c15-13-7-8-11(5-2-6-12(8)19-13)18-14-9(16)3-1-4-10(14)17/h1,3-4,7,11,18H,2,5-6H2
InChIKeyUCNGZRLNASOZGT-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686284) is 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cccc(F)c1NC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UCNGZRLNASOZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NS/c15-13-7-8-11(5-2-6-12(8)19-13)18-14-9(16)3-1-4-10(14)17/h1,3-4,7,11,18H,2,5-6H2.
What are the key properties of 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 299.77 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).