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

C16H19BrFNS — CID 81277471

IUPACN-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1ccc(F)cc1C
InChIInChI=1S/C16H19BrFNS/c1-3-7-19-15(10-16-14(17)6-8-20-16)13-5-4-12(18)9-11(13)2/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyOWUUOQJEZFBREF-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.24
Rot. Bonds6

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

N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine (PubChem CID 81277471) has the molecular formula C16H19BrFNS and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
PubChem CID81277471
Molecular FormulaC16H19BrFNS
Molecular Weight356.30 g/mol
Exact Mass355.04
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1ccc(F)cc1C
InChIInChI=1S/C16H19BrFNS/c1-3-7-19-15(10-16-14(17)6-8-20-16)13-5-4-12(18)9-11(13)2/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyOWUUOQJEZFBREF-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 115849158
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
1-(2-bromo-4-fluorophenyl)-2-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 115848907
N-[2-(3-bromothiophen-2-yl)-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115849219
N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81277844
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115849084
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
N-[1-(4-fluoro-2-methylphenyl)-2-thiophen-3-ylethyl]propan-1-amine
CID 81276214
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522485
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
2-(3-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)-N-ethylethanamine
CID 115849156

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine (CID 81277471) is N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)c1ccc(F)cc1C.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The InChIKey is OWUUOQJEZFBREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNS/c1-3-7-19-15(10-16-14(17)6-8-20-16)13-5-4-12(18)9-11(13)2/h4-6,8-9,15,19H,3,7,10H2,1-2H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 81277471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).