N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine

C16H19BrFNS — CID 65297026

IUPACN-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(F)c(C)c1)c1sccc1Br
InChIInChI=1S/C16H19BrFNS/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyGQYCCYNXZGDGQY-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.36
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine

N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 65297026) has the molecular formula C16H19BrFNS and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID65297026
Molecular FormulaC16H19BrFNS
Molecular Weight356.30 g/mol
Exact Mass355.04
IUPAC NameN-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(F)c(C)c1)c1sccc1Br
InChIInChI=1S/C16H19BrFNS/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyGQYCCYNXZGDGQY-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-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 104851374
N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81277844
N-[(3-bromothiophen-2-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 63797565
N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
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-[(3-bromothiophen-2-yl)-(2-methoxy-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106682117
N-[(3-bromo-4-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 81472376
N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 79978158
N-[(4-fluoro-3-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 81283095

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine (CID 65297026) is N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(F)c(C)c1)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is GQYCCYNXZGDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNS/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)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-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65297026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).