1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine

C13H12ClF2NS — CID 43432568

IUPAC1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine
SMILESCC(NCc1ccc(F)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClF2NS/c1-8(12-4-5-13(14)18-12)17-7-9-2-3-10(15)11(16)6-9/h2-6,8,17H,7H2,1H3
InChIKeyWCDWWLCAZVCKIA-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.53
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine (PubChem CID 43432568) has the molecular formula C13H12ClF2NS and a molecular weight of 287.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine
PubChem CID43432568
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine
SMILESCC(NCc1ccc(F)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClF2NS/c1-8(12-4-5-13(14)18-12)17-7-9-2-3-10(15)11(16)6-9/h2-6,8,17H,7H2,1H3
InChIKeyWCDWWLCAZVCKIA-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine (CID 43432568) is 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine is CC(NCc1ccc(F)c(F)c1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine?
The InChIKey is WCDWWLCAZVCKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-8(12-4-5-13(14)18-12)17-7-9-2-3-10(15)11(16)6-9/h2-6,8,17H,7H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine has a molecular weight of 287.76 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43432568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).