1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

C13H11BrClF2NOS — CID 80530820

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)c1ccccc1OC(F)F
InChIInChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-8(15)12(14)20-10)7-4-2-3-5-9(7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyHMYCRLIBYHVVLH-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.07
Rot. Bonds5

About 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 80530820) has the molecular formula C13H11BrClF2NOS and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID80530820
Molecular FormulaC13H11BrClF2NOS
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)c1ccccc1OC(F)F
InChIInChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-8(15)12(14)20-10)7-4-2-3-5-9(7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyHMYCRLIBYHVVLH-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 80531204
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 80530702
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 80531246
1-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481244
1-(4-bromo-5-methylthiophen-2-yl)-1-(2-methoxyphenyl)-N-methylmethanamine
CID 102827334
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 80531186
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838
1-[2-(difluoromethoxy)phenyl]-1-(4-ethylphenyl)-N-methylmethanamine
CID 43484647
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628654
1-[2-(difluoromethoxy)phenyl]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylmethanamine
CID 61331924
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 102828263
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromo-4-fluorophenyl)-N-methylmethanamine
CID 114019799

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (CID 80530820) is 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is CNC(c1cc(Cl)c(Br)s1)c1ccccc1OC(F)F.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is HMYCRLIBYHVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-8(15)12(14)20-10)7-4-2-3-5-9(7)19-13(16)17/h2-6,11,13,18H,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine has a molecular weight of 382.66 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 80530820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).