N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine

C16H13ClFNS — CID 43687670

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine
SMILESCC(Nc1ccc2sccc2c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNS/c1-10(11-2-4-15(18)14(17)9-11)19-13-3-5-16-12(8-13)6-7-20-16/h2-10,19H,1H3
InChIKeyXDHLSJVNECFUNQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.87
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine (PubChem CID 43687670) has the molecular formula C16H13ClFNS and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine
PubChem CID43687670
Molecular FormulaC16H13ClFNS
Molecular Weight305.81 g/mol
Exact Mass305.04
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine
SMILESCC(Nc1ccc2sccc2c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNS/c1-10(11-2-4-15(18)14(17)9-11)19-13-3-5-16-12(8-13)6-7-20-16/h2-10,19H,1H3
InChIKeyXDHLSJVNECFUNQ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine (CID 43687670) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine is CC(Nc1ccc2sccc2c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine?
The InChIKey is XDHLSJVNECFUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNS/c1-10(11-2-4-15(18)14(17)9-11)19-13-3-5-16-12(8-13)6-7-20-16/h2-10,19H,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine has a molecular weight of 305.81 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).