1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine

C15H16BrF2NS — CID 107539084

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)c2ccc(F)c(F)c2Br)s1
InChIInChI=1S/C15H16BrF2NS/c1-3-9-4-5-10(20-9)8-13(19-2)11-6-7-12(17)15(18)14(11)16/h4-7,13,19H,3,8H2,1-2H3
InChIKeyRFWCCFXTKFOONS-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.85
Rot. Bonds5

About 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine

1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine (PubChem CID 107539084) has the molecular formula C15H16BrF2NS and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
PubChem CID107539084
Molecular FormulaC15H16BrF2NS
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)c2ccc(F)c(F)c2Br)s1
InChIInChI=1S/C15H16BrF2NS/c1-3-9-4-5-10(20-9)8-13(19-2)11-6-7-12(17)15(18)14(11)16/h4-7,13,19H,3,8H2,1-2H3
InChIKeyRFWCCFXTKFOONS-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
1-(2,6-difluoro-3-methylphenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 115842714
1-(2,5-dibromothiophen-3-yl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 107968131
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 107539162
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-3,4-difluorophenyl)-N-methylethanamine
CID 107538920
1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine
CID 107538949
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
1-(2-bromo-3,4-difluorophenyl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 107539014
1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 107539079
1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107539154
[1-(3-bromo-2-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]hydrazine
CID 114020220

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine (CID 107539084) is 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine is CCc1ccc(CC(NC)c2ccc(F)c(F)c2Br)s1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The InChIKey is RFWCCFXTKFOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NS/c1-3-9-4-5-10(20-9)8-13(19-2)11-6-7-12(17)15(18)14(11)16/h4-7,13,19H,3,8H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine has a molecular weight of 360.27 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 107539084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).