1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine

C13H13ClFNS — CID 172536182

IUPAC1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Cl)cc1-c1ccc(C)s1
InChIInChI=1S/C13H13ClFNS/c1-8-3-4-13(17-8)10-6-11(14)12(15)5-9(10)7-16-2/h3-6,16H,7H2,1-2H3
InChIKeyDWBMZWDROQAKRE-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.24
Rot. Bonds3

About 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine

1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine (PubChem CID 172536182) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine
PubChem CID172536182
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Cl)cc1-c1ccc(C)s1
InChIInChI=1S/C13H13ClFNS/c1-8-3-4-13(17-8)10-6-11(14)12(15)5-9(10)7-16-2/h3-6,16H,7H2,1-2H3
InChIKeyDWBMZWDROQAKRE-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine (CID 172536182) is 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(Cl)cc1-c1ccc(C)s1.
What is the InChIKey of 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is DWBMZWDROQAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-8-3-4-13(17-8)10-6-11(14)12(15)5-9(10)7-16-2/h3-6,16H,7H2,1-2H3.
What are the key properties of 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine?
1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 269.77 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 172536182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).