N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

C15H16Cl2FNS — CID 103043000

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H16Cl2FNS/c1-2-7-19-13(14-5-6-15(17)20-14)9-10-3-4-12(18)11(16)8-10/h3-6,8,13,19H,2,7,9H2,1H3
InChIKeyJHWJTUJGRNRXGU-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.48
Rot. Bonds6

About N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 103043000) has the molecular formula C15H16Cl2FNS and a molecular weight of 332.27 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID103043000
Molecular FormulaC15H16Cl2FNS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H16Cl2FNS/c1-2-7-19-13(14-5-6-15(17)20-14)9-10-3-4-12(18)11(16)8-10/h3-6,8,13,19H,2,7,9H2,1H3
InChIKeyJHWJTUJGRNRXGU-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817785
4-(4-Chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 2739269
[(4-Chlorophenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868416
N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-1-ethylpiperidin-4-amine
CID 44535881
N-[2-(4-fluorophenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]amine
CID 1817795
N-(3,4-dichlorobenzyl)-N-(2-thienylmethyl)amine
CID 834534
2-(4-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817787
N-[2-(2-fluorophenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]amine
CID 1817793
1-[(4-Chlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 285511
2-Thiophenemethanamine, N-ethyl-alpha-(phenylmethyl)-, hydrochloride (1:1)
CID 3061989
N-((2-chlorophenyl)methyl)thiophene-3-ethylamine
CID 6454012
2-[[(1-Phenylethyl)amino]methyl]-5-methylthiophene
CID 4715520

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 103043000) is N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is JHWJTUJGRNRXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FNS/c1-2-7-19-13(14-5-6-15(17)20-14)9-10-3-4-12(18)11(16)8-10/h3-6,8,13,19H,2,7,9H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 332.27 g/mol, XLogP of 5.48, 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-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).