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

C16H18BrClFNS — CID 107892569

IUPACN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrClFNS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-4-5-12(18)13(19)8-11/h4-5,7-8,14,20H,3,6,9H2,1-2H3
InChIKeyCQWVBJISYYMABQ-UHFFFAOYSA-N
MW390.75 g/mol
LogP5.89
Rot. Bonds6

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

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 107892569) has the molecular formula C16H18BrClFNS and a molecular weight of 390.75 g/mol. Its IUPAC name is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
PubChem CID107892569
Molecular FormulaC16H18BrClFNS
Molecular Weight390.75 g/mol
Exact Mass389.00
IUPAC NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrClFNS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-4-5-12(18)13(19)8-11/h4-5,7-8,14,20H,3,6,9H2,1-2H3
InChIKeyCQWVBJISYYMABQ-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107891675
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 103043163
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 80532155
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
N-[1-(5-chloro-4-methylthiophen-2-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 102764061
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine (CID 107892569) is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)c(F)c1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is CQWVBJISYYMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClFNS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-4-5-12(18)13(19)8-11/h4-5,7-8,14,20H,3,6,9H2,1-2H3.
What are the key properties of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 390.75 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107892569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).