1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine

C16H12BrClFNO — CID 105045763

IUPAC1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2cc(Cl)ccc2o1)c1cc(F)ccc1Br
InChIInChI=1S/C16H12BrClFNO/c1-20-16(12-8-11(19)3-4-13(12)17)15-7-9-6-10(18)2-5-14(9)21-15/h2-8,16,20H,1H3
InChIKeyXEIXNQNNXXHFDE-UHFFFAOYSA-N
MW368.63 g/mol
LogP5.30
Rot. Bonds3

About 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine

1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine (PubChem CID 105045763) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
PubChem CID105045763
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2cc(Cl)ccc2o1)c1cc(F)ccc1Br
InChIInChI=1S/C16H12BrClFNO/c1-20-16(12-8-11(19)3-4-13(12)17)15-7-9-6-10(18)2-5-14(9)21-15/h2-8,16,20H,1H3
InChIKeyXEIXNQNNXXHFDE-UHFFFAOYSA-N
XLogP5.30
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045169
1-(5-chloro-1-benzofuran-2-yl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 114728510
1-(3-bromo-2-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
CID 107953734
1-(4-bromo-2-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
CID 114906435
[(2-bromo-5-fluorophenyl)-(5-fluoro-1-benzofuran-2-yl)methyl]hydrazine
CID 105338716
1-(5-chloro-1-benzofuran-2-yl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 114727543
1-(5-chloro-1-benzofuran-2-yl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 114728517
1-(1-benzofuran-2-yl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 63089727
1-(2-chloro-3-methylphenyl)-1-(5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 105046105
1-(5-chloro-1-benzofuran-2-yl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanamine
CID 114728551
[(2,5-dibromophenyl)-(5-fluoro-1-benzofuran-2-yl)methyl]hydrazine
CID 105338683
1-(2-bromo-3-methylphenyl)-1-(5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 107985443

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine (CID 105045763) is 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine is CNC(c1cc2cc(Cl)ccc2o1)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine?
The InChIKey is XEIXNQNNXXHFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-20-16(12-8-11(19)3-4-13(12)17)15-7-9-6-10(18)2-5-14(9)21-15/h2-8,16,20H,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine?
1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine has a molecular weight of 368.63 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105045763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).