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

C15H17BrFNS — CID 81277844

IUPACN-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1C)c1sccc1Br
InChIInChI=1S/C15H17BrFNS/c1-3-7-18-14(15-13(16)6-8-19-15)12-5-4-11(17)9-10(12)2/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyTZENHNCGLWJBKD-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.05
Rot. Bonds5

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

N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 81277844) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID81277844
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1C)c1sccc1Br
InChIInChI=1S/C15H17BrFNS/c1-3-7-18-14(15-13(16)6-8-19-15)12-5-4-11(17)9-10(12)2/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyTZENHNCGLWJBKD-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471
N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 55195885
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
N-[(3-bromothiophen-2-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 63797565
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 79992101
N-[(3-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 80535679
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63419671
N-[(4-fluoro-2-methylphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115852574
N-[(3-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81273573

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 81277844) is N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1C)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is TZENHNCGLWJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-3-7-18-14(15-13(16)6-8-19-15)12-5-4-11(17)9-10(12)2/h4-6,8-9,14,18H,3,7H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 81277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).