N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine

C15H15BrClF2NS — CID 80531060

IUPACN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C15H15BrClF2NS/c1-2-6-20-13(14-8-10(17)15(16)21-14)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3
InChIKeyCKXISWQACQVRPZ-UHFFFAOYSA-N
MW394.71 g/mol
LogP5.73
Rot. Bonds6

About N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine

N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine (PubChem CID 80531060) has the molecular formula C15H15BrClF2NS and a molecular weight of 394.71 g/mol. Its IUPAC name is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
PubChem CID80531060
Molecular FormulaC15H15BrClF2NS
Molecular Weight394.71 g/mol
Exact Mass392.98
IUPAC NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C15H15BrClF2NS/c1-2-6-20-13(14-8-10(17)15(16)21-14)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3
InChIKeyCKXISWQACQVRPZ-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine with MolForge

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 80532042
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 80532155
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 80531238
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497746
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[1-(4,5-dibromothiophen-2-yl)-2-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115862935
N-[2-(2-chloro-6-fluorophenyl)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 43494761

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine (CID 80531060) is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is CKXISWQACQVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClF2NS/c1-2-6-20-13(14-8-10(17)15(16)21-14)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3.
What are the key properties of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 394.71 g/mol, XLogP of 5.73, 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-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 80531060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).