(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C15H14ClF2NS — CID 107476054

IUPAC(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cc2c(s1)CCCC2)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H14ClF2NS/c16-10-7-12(18)11(17)6-9(10)15(19)14-5-8-3-1-2-4-13(8)20-14/h5-7,15H,1-4,19H2
InChIKeyXOIANYGGRYHPLK-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.61
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 107476054) has the molecular formula C15H14ClF2NS and a molecular weight of 313.80 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID107476054
Molecular FormulaC15H14ClF2NS
Molecular Weight313.80 g/mol
Exact Mass313.05
IUPAC Name(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cc2c(s1)CCCC2)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H14ClF2NS/c16-10-7-12(18)11(17)6-9(10)15(19)14-5-8-3-1-2-4-13(8)20-14/h5-7,15H,1-4,19H2
InChIKeyXOIANYGGRYHPLK-UHFFFAOYSA-N
XLogP4.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115852609
(2,5-difluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 43384394
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107561932
(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
[(4-chloro-2-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]hydrazine
CID 105328328
(4-bromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 105010507
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105040457
2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 102622658
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
(2-chloro-4,5-dimethylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 115483657
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 107476054) is (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is NC(c1cc2c(s1)CCCC2)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is XOIANYGGRYHPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NS/c16-10-7-12(18)11(17)6-9(10)15(19)14-5-8-3-1-2-4-13(8)20-14/h5-7,15H,1-4,19H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 313.80 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 107476054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).