1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine

C13H11BrClF2NS — CID 80530733

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11BrClF2NS/c1-18-11(12-6-8(15)13(14)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyVOXGYPKDOMAWRF-UHFFFAOYSA-N
MW366.66 g/mol
LogP4.95
Rot. Bonds4

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine (PubChem CID 80530733) has the molecular formula C13H11BrClF2NS and a molecular weight of 366.66 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
PubChem CID80530733
Molecular FormulaC13H11BrClF2NS
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11BrClF2NS/c1-18-11(12-6-8(15)13(14)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyVOXGYPKDOMAWRF-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 80531060
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 80531073
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 80531040
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 80531010
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
CID 43486905
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 80531238
1-(2-chloro-4,5-difluorophenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 107476197
2-(2-chloro-6-fluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 61079857
1-(4-bromo-3,5-dimethylphenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 114932751
1-(5-bromo-4-chlorothiophen-2-yl)-N,3-dimethylpentan-1-amine
CID 114874548
1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 107476331

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine (CID 80530733) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine is CNC(Cc1c(F)cccc1F)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine?
The InChIKey is VOXGYPKDOMAWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NS/c1-18-11(12-6-8(15)13(14)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine has a molecular weight of 366.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 80530733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).