1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine

C13H11BrClF2NOS — CID 102828345

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cccc(OC(F)F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-9(14)12(15)20-10)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyHXSSPAQTCSWOEO-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine

1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 102828345) has the molecular formula C13H11BrClF2NOS and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID102828345
Molecular FormulaC13H11BrClF2NOS
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cccc(OC(F)F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-9(14)12(15)20-10)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyHXSSPAQTCSWOEO-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

(4-bromo-5-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methanamine
CID 102828102
1-(3-chlorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 115811785
1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43486884
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 102828344
1-(4-bromo-5-chlorothiophen-2-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 102828331
1-(4-chloro-2-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 105022622
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220625
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 102828202
1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)methanamine
CID 115567259
1-[3-(difluoromethoxy)phenyl]-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018727
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-bromo-2-methylphenyl)-N-methylmethanamine
CID 102828340
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 102828263

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine (CID 102828345) is 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine is CNC(c1cccc(OC(F)F)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is HXSSPAQTCSWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NOS/c1-18-11(10-6-9(14)12(15)20-10)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(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-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 102828345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).