N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine

C16H18BrF2NS — CID 115849084

IUPACN-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H18BrF2NS/c1-3-7-20-13(9-14-11(17)6-8-21-14)15-12(18)5-4-10(2)16(15)19/h4-6,8,13,20H,3,7,9H2,1-2H3
InChIKeyHIIWRYKHVPDCNW-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.38
Rot. Bonds6

About N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine

N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine (PubChem CID 115849084) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
PubChem CID115849084
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H18BrF2NS/c1-3-7-20-13(9-14-11(17)6-8-21-14)15-12(18)5-4-10(2)16(15)19/h4-6,8,13,20H,3,7,9H2,1-2H3
InChIKeyHIIWRYKHVPDCNW-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522485
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
N-[2-(3-bromothiophen-2-yl)-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115849219
N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 115849158
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
CID 115848866
N-[2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62602066
N-[2-(3-bromothiophen-2-yl)-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105139481
2-(3-bromothiophen-2-yl)-1-(3-fluoro-4-methylphenyl)-N-methylethanamine
CID 62601801

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine (CID 115849084) is N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)c1c(F)ccc(C)c1F.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is HIIWRYKHVPDCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-3-7-20-13(9-14-11(17)6-8-21-14)15-12(18)5-4-10(2)16(15)19/h4-6,8,13,20H,3,7,9H2,1-2H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine has a molecular weight of 374.29 g/mol, XLogP of 5.38, 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-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115849084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).