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

C16H18BrF2NS — CID 102827764

IUPACN-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1F)c1cc(Br)c(C)s1
InChIInChI=1S/C16H18BrF2NS/c1-3-7-20-14(15-9-12(17)10(2)21-15)8-11-5-4-6-13(18)16(11)19/h4-6,9,14,20H,3,7-8H2,1-2H3
InChIKeyGECUOHZVCXRHEV-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.38
Rot. Bonds6

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

N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine (PubChem CID 102827764) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
PubChem CID102827764
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1F)c1cc(Br)c(C)s1
InChIInChI=1S/C16H18BrF2NS/c1-3-7-20-14(15-9-12(17)10(2)21-15)8-11-5-4-6-13(18)16(11)19/h4-6,9,14,20H,3,7-8H2,1-2H3
InChIKeyGECUOHZVCXRHEV-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-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320
N-[1-(4-bromophenyl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 63412021
N-[1-(2-bromofuran-3-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106854725
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 80531238
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3-difluorophenyl)methyl]ethanamine
CID 102827536
N-[2-(2,3-difluorophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 55095017
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-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
1-(2,3-difluorophenyl)-N-propylpropan-2-amine
CID 62601742
1-(4-bromo-5-methylthiophen-2-yl)-N-propyldecan-1-amine
CID 102827908
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
CID 102827771

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine (CID 102827764) is N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1F)c1cc(Br)c(C)s1.
What is the InChIKey of N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is GECUOHZVCXRHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-3-7-20-14(15-9-12(17)10(2)21-15)8-11-5-4-6-13(18)16(11)19/h4-6,9,14,20H,3,7-8H2,1-2H3.
What are the key properties of N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-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-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 102827764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).