N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine

C15H16BrF2NS — CID 107513392

IUPACN-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1ccc(C)c(F)c1F
InChIInChI=1S/C15H16BrF2NS/c1-3-6-19-15(12-7-10(16)8-20-12)11-5-4-9(2)13(17)14(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyMDFOTBMBOZYMCT-UHFFFAOYSA-N
MW360.27 g/mol
LogP5.19
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine

N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine (PubChem CID 107513392) has the molecular formula C15H16BrF2NS and a molecular weight of 360.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
PubChem CID107513392
Molecular FormulaC15H16BrF2NS
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC NameN-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1ccc(C)c(F)c1F
InChIInChI=1S/C15H16BrF2NS/c1-3-6-19-15(12-7-10(16)8-20-12)11-5-4-9(2)13(17)14(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyMDFOTBMBOZYMCT-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64990264
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 107515364
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
CID 81228406
N-[(4-bromothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107128744
N-[(4-bromothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807404
N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745411
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine (CID 107513392) is N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1ccc(C)c(F)c1F.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is MDFOTBMBOZYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NS/c1-3-6-19-15(12-7-10(16)8-20-12)11-5-4-9(2)13(17)14(11)18/h4-5,7-8,15,19H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine has a molecular weight of 360.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107513392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).