N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine

C16H13F2NS — CID 43687765

IUPACN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine
SMILESCC(Nc1ccc2sccc2c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NS/c1-10(11-2-4-14(17)15(18)9-11)19-13-3-5-16-12(8-13)6-7-20-16/h2-10,19H,1H3
InChIKeyRELKKNFSSDEZQU-UHFFFAOYSA-N
MW289.35 g/mol
LogP5.35
Rot. Bonds3

About N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine

N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine (PubChem CID 43687765) has the molecular formula C16H13F2NS and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine
PubChem CID43687765
Molecular FormulaC16H13F2NS
Molecular Weight289.35 g/mol
Exact Mass289.07
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine
SMILESCC(Nc1ccc2sccc2c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NS/c1-10(11-2-4-14(17)15(18)9-11)19-13-3-5-16-12(8-13)6-7-20-16/h2-10,19H,1H3
InChIKeyRELKKNFSSDEZQU-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.35
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine (CID 43687765) is N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine is CC(Nc1ccc2sccc2c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine?
The InChIKey is RELKKNFSSDEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NS/c1-10(11-2-4-14(17)15(18)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-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine?
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine has a molecular weight of 289.35 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).