N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine

C16H18BrF2NS — CID 115809466

IUPACN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1F)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrF2NS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-8-12(18)4-5-13(11)19/h4-5,7-8,14,20H,3,6,9H2,1-2H3
InChIKeyWRDCQXMCPMDXRB-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.38
Rot. Bonds6

About N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine (PubChem CID 115809466) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
PubChem CID115809466
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1F)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrF2NS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-8-12(18)4-5-13(11)19/h4-5,7-8,14,20H,3,6,9H2,1-2H3
InChIKeyWRDCQXMCPMDXRB-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79990812
1-(5-bromo-4-methylthiophen-2-yl)-3-methyl-N-propylpentan-1-amine
CID 114874529
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
N-[2-(2,5-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803077

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine (CID 115809466) is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)ccc1F)c1cc(C)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is WRDCQXMCPMDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-3-6-20-14(15-7-10(2)16(17)21-15)9-11-8-12(18)4-5-13(11)19/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-(2,5-difluorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 374.29 g/mol, XLogP of 5.38, 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-(2,5-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115809466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).