N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine

C15H16BrClFNS — CID 80532108

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(F)c1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C15H16BrClFNS/c1-3-6-19-14(13-8-11(17)15(16)20-13)10-5-4-9(2)12(18)7-10/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyRNWGDMDFPULPGL-UHFFFAOYSA-N
MW376.72 g/mol
LogP5.70
Rot. Bonds5

About N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine

N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine (PubChem CID 80532108) has the molecular formula C15H16BrClFNS and a molecular weight of 376.72 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
PubChem CID80532108
Molecular FormulaC15H16BrClFNS
Molecular Weight376.72 g/mol
Exact Mass374.99
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(F)c1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C15H16BrClFNS/c1-3-6-19-14(13-8-11(17)15(16)20-13)10-5-4-9(2)12(18)7-10/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyRNWGDMDFPULPGL-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 107998958
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
N-[(3,5-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130464
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine (CID 80532108) is N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(F)c1)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is RNWGDMDFPULPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFNS/c1-3-6-19-14(13-8-11(17)15(16)20-13)10-5-4-9(2)12(18)7-10/h4-5,7-8,14,19H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine has a molecular weight of 376.72 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80532108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).