N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine

C15H16BrF2NOS — CID 65279517

IUPACN-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESCCNC(c1ccccc1OC(F)F)c1sc(C)cc1Br
InChIInChI=1S/C15H16BrF2NOS/c1-3-19-13(14-11(16)8-9(2)21-14)10-6-4-5-7-12(10)20-15(17)18/h4-8,13,15,19H,3H2,1-2H3
InChIKeyJCCAOCYPKDBXGR-UHFFFAOYSA-N
MW376.27 g/mol
LogP5.12
Rot. Bonds6

About N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine

N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 65279517) has the molecular formula C15H16BrF2NOS and a molecular weight of 376.27 g/mol. Its IUPAC name is N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
PubChem CID65279517
Molecular FormulaC15H16BrF2NOS
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC NameN-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESCCNC(c1ccccc1OC(F)F)c1sc(C)cc1Br
InChIInChI=1S/C15H16BrF2NOS/c1-3-19-13(14-11(16)8-9(2)21-14)10-6-4-5-7-12(10)20-15(17)18/h4-8,13,15,19H,3H2,1-2H3
InChIKeyJCCAOCYPKDBXGR-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methanol
CID 65278800
1-(3-bromo-5-methylthiophen-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 65279831
N-[(4-bromo-2-chlorophenyl)-(3-bromo-5-methylthiophen-2-yl)methyl]ethanamine
CID 65279726
N-[(3-bromo-5-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 65278880
N-[(4-chlorophenyl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 43488937
N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
CID 55199092
N-[[2-(difluoromethoxy)phenyl]-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858860
1-[2-(difluoromethoxy)phenyl]-N-ethylethane-1,2-diamine
CID 62066384
N-[(2,3-dimethylphenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81157055
1-(3-bromo-5-methylthiophen-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 65279026

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine (CID 65279517) is N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine is CCNC(c1ccccc1OC(F)F)c1sc(C)cc1Br.
What is the InChIKey of N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is JCCAOCYPKDBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NOS/c1-3-19-13(14-11(16)8-9(2)21-14)10-6-4-5-7-12(10)20-15(17)18/h4-8,13,15,19H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine?
N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 376.27 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 65279517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).