(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine

C16H12BrClFNO — CID 43149754

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine
SMILESCc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Br)cc12
InChIInChI=1S/C16H12BrClFNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3
InChIKeyKNCLQPZMOBZZFS-UHFFFAOYSA-N
MW368.63 g/mol
LogP5.34
Rot. Bonds2

About (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine

(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine (PubChem CID 43149754) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine
PubChem CID43149754
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine
SMILESCc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Br)cc12
InChIInChI=1S/C16H12BrClFNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3
InChIKeyKNCLQPZMOBZZFS-UHFFFAOYSA-N
XLogP5.34
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine (CID 43149754) is (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine is Cc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine?
The InChIKey is KNCLQPZMOBZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine?
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine has a molecular weight of 368.63 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-(3-chloro-4-fluorophenyl)methanamine is sourced from PubChem (CID 43149754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).