1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C12H9Br2ClFNS — CID 43486940

IUPAC1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H9Br2ClFNS/c1-17-11(8-5-10(13)18-12(8)14)7-3-2-6(16)4-9(7)15/h2-5,11,17H,1H3
InChIKeyVNDQKQGBKCPEMU-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.37
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 43486940) has the molecular formula C12H9Br2ClFNS and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID43486940
Molecular FormulaC12H9Br2ClFNS
Molecular Weight413.54 g/mol
Exact Mass410.85
IUPAC Name1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H9Br2ClFNS/c1-17-11(8-5-10(13)18-12(8)14)7-3-2-6(16)4-9(7)15/h2-5,11,17H,1H3
InChIKeyVNDQKQGBKCPEMU-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(2-chloro-4,5-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 107476209
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 102828239
1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 115483862
1-(2-chloro-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482921
1-(2-chloro-4-fluorophenyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylmethanamine
CID 43485300
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960693
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
1-(3-bromo-2,6-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 106942434

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 43486940) is 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is VNDQKQGBKCPEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClFNS/c1-17-11(8-5-10(13)18-12(8)14)7-3-2-6(16)4-9(7)15/h2-5,11,17H,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 413.54 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 43486940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).