2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

C15H17ClFNS — CID 103042978

IUPAC2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C15H17ClFNS/c1-9-6-15(19-10(9)2)14(18-3)8-11-4-5-13(17)12(16)7-11/h4-7,14,18H,8H2,1-3H3
InChIKeyIYNCOIUIHXVYAK-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.66
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (PubChem CID 103042978) has the molecular formula C15H17ClFNS and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
PubChem CID103042978
Molecular FormulaC15H17ClFNS
Molecular Weight297.83 g/mol
Exact Mass297.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C15H17ClFNS/c1-9-6-15(19-10(9)2)14(18-3)8-11-4-5-13(17)12(16)7-11/h4-7,14,18H,8H2,1-3H3
InChIKeyIYNCOIUIHXVYAK-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (CID 103042978) is 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(C)s1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The InChIKey is IYNCOIUIHXVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNS/c1-9-6-15(19-10(9)2)14(18-3)8-11-4-5-13(17)12(16)7-11/h4-7,14,18H,8H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine has a molecular weight of 297.83 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 103042978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).