2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine

C13H13ClFNS — CID 103043077

IUPAC2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c1-8-4-5-17-13(8)12(16)7-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3
InChIKeySXTRBDXXVXGHIG-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.09
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine (PubChem CID 103043077) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
PubChem CID103043077
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c1-8-4-5-17-13(8)12(16)7-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3
InChIKeySXTRBDXXVXGHIG-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 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 ≤ 54.09
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-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine (CID 103043077) is 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is SXTRBDXXVXGHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-8-4-5-17-13(8)12(16)7-9-2-3-11(15)10(14)6-9/h2-6,12H,7,16H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 269.77 g/mol, XLogP of 4.09, 3 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-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 103043077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).