N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine

C15H17BrFNS — CID 107950801

IUPACN-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1sc(C)cc1C
InChIInChI=1S/C15H17BrFNS/c1-4-18-14(15-9(2)7-10(3)19-15)11-5-6-13(17)12(16)8-11/h5-8,14,18H,4H2,1-3H3
InChIKeyITKZDUAACGHTSJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.97
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 107950801) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID107950801
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1sc(C)cc1C
InChIInChI=1S/C15H17BrFNS/c1-4-18-14(15-9(2)7-10(3)19-15)11-5-6-13(17)12(16)8-11/h5-8,14,18H,4H2,1-3H3
InChIKeyITKZDUAACGHTSJ-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 82875015
N-[(3,5-dimethylthiophen-2-yl)-(3-fluorophenyl)methyl]ethanamine
CID 81156037
N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 107979894
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
1-(4-bromo-3-fluorophenyl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81157270
N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478
N-[(3-bromo-5-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 65278880
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 107950801) is N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1sc(C)cc1C.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is ITKZDUAACGHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-4-18-14(15-9(2)7-10(3)19-15)11-5-6-13(17)12(16)8-11/h5-8,14,18H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 342.28 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107950801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).