2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine

C17H15ClFNS — CID 106867073

IUPAC2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCc1ccc(CC(N)c2cc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C17H15ClFNS/c1-10-2-3-11(14(18)6-10)7-15(20)17-8-12-4-5-13(19)9-16(12)21-17/h2-6,8-9,15H,7,20H2,1H3
InChIKeyAXVKUGOWKXIXOF-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.24
Rot. Bonds3

About 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine

2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine (PubChem CID 106867073) has the molecular formula C17H15ClFNS and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
PubChem CID106867073
Molecular FormulaC17H15ClFNS
Molecular Weight319.83 g/mol
Exact Mass319.06
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCc1ccc(CC(N)c2cc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C17H15ClFNS/c1-10-2-3-11(14(18)6-10)7-15(20)17-8-12-4-5-13(19)9-16(12)21-17/h2-6,8-9,15H,7,20H2,1H3
InChIKeyAXVKUGOWKXIXOF-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115844575
1-(2-chloro-4-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106865980
2-(2,6-dimethylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105024539
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
2-(2-chloro-4-fluorophenyl)-1-(2-fluoro-4-methylphenyl)ethanamine
CID 115840484
2-(2,4-dichlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 115785055
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997058
2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105015577
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 106866965
2-(2-chloro-4-methylphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 106866863
1-(6-fluoro-1-benzothiophen-2-yl)nonan-1-amine
CID 115835449
2-[1-bromo-2-(2-chlorophenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81104818

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine (CID 106867073) is 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine is Cc1ccc(CC(N)c2cc3ccc(F)cc3s2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is AXVKUGOWKXIXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNS/c1-10-2-3-11(14(18)6-10)7-15(20)17-8-12-4-5-13(19)9-16(12)21-17/h2-6,8-9,15H,7,20H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 319.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 106867073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).