N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine

C16H19ClFNS — CID 103043070

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1C
InChIInChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-4-5-14(18)13(17)9-12/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyJLAFMXAAJNMZCY-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.13
Rot. Bonds6

About N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 103043070) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID103043070
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1C
InChIInChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-4-5-14(18)13(17)9-12/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyJLAFMXAAJNMZCY-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine (CID 103043070) is N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1C.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is JLAFMXAAJNMZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-4-5-14(18)13(17)9-12/h4-6,8-9,15,19H,3,7,10H2,1-2H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103043070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).