(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine

C16H12BrF2NO — CID 107538891

IUPAC(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2oc(C(N)c3ccc(F)c(F)c3Br)cc2c1
InChIInChI=1S/C16H12BrF2NO/c1-8-2-5-12-9(6-8)7-13(21-12)16(20)10-3-4-11(18)15(19)14(10)17/h2-7,16H,20H2,1H3
InChIKeyABCNWTZCSCXSCC-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.83
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine

(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 107538891) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
PubChem CID107538891
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2oc(C(N)c3ccc(F)c(F)c3Br)cc2c1
InChIInChI=1S/C16H12BrF2NO/c1-8-2-5-12-9(6-8)7-13(21-12)16(20)10-3-4-11(18)15(19)14(10)17/h2-7,16H,20H2,1H3
InChIKeyABCNWTZCSCXSCC-UHFFFAOYSA-N
XLogP4.83
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-fluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 82971197
(2-bromo-4-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045351
(2,6-dimethyl-3-pyridinyl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105185391
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
1-benzofuran-2-yl-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326539
(2,5-dimethylfuran-3-yl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326667
(2,5-dimethylphenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 105046082
(2-bromo-3,4-difluorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 107538630
(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-methoxy-5-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326884
(4-bromo-2-methylphenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 105046089
(2-bromo-4-fluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanol
CID 115836356

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine (CID 107538891) is (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine is Cc1ccc2oc(C(N)c3ccc(F)c(F)c3Br)cc2c1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is ABCNWTZCSCXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c1-8-2-5-12-9(6-8)7-13(21-12)16(20)10-3-4-11(18)15(19)14(10)17/h2-7,16H,20H2,1H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine?
(2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 352.18 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 107538891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).