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

C16H19BrFNS — CID 81477943

IUPACN-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1F)c1sc(C)cc1Br
InChIInChI=1S/C16H19BrFNS/c1-4-8-19-15(16-13(17)9-11(3)20-16)12-7-5-6-10(2)14(12)18/h5-7,9,15,19H,4,8H2,1-3H3
InChIKeyMIUHVYFFLQVEML-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.36
Rot. Bonds5

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

N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 81477943) has the molecular formula C16H19BrFNS and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID81477943
Molecular FormulaC16H19BrFNS
Molecular Weight356.30 g/mol
Exact Mass355.04
IUPAC NameN-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1F)c1sc(C)cc1Br
InChIInChI=1S/C16H19BrFNS/c1-4-8-19-15(16-13(17)9-11(3)20-16)12-7-5-6-10(2)14(12)18/h5-7,9,15,19H,4,8H2,1-3H3
InChIKeyMIUHVYFFLQVEML-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 79754639
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105010839
N-[(3,5-dimethylthiophen-2-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 81155528
N-[(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methyl]propan-1-amine
CID 65278364
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(2-fluoro-3-methylphenyl)-phenylmethyl]propan-1-amine
CID 81477000
N-[(2,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81482203
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 114369209
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65278362

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (CID 81477943) is N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine is CCCNC(c1cccc(C)c1F)c1sc(C)cc1Br.
What is the InChIKey of N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is MIUHVYFFLQVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNS/c1-4-8-19-15(16-13(17)9-11(3)20-16)12-7-5-6-10(2)14(12)18/h5-7,9,15,19H,4,8H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 81477943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).