N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

C16H14BrF2NO — CID 106701491

IUPACN-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCC1(C)Oc2ccccc2C1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C16H14BrF2NO/c1-16(2)15(9-5-3-4-6-14(9)21-16)20-13-7-10(17)11(18)8-12(13)19/h3-8,15,20H,1-2H3
InChIKeyHPJNEOHJROOUKI-UHFFFAOYSA-N
MW354.19 g/mol
LogP5.05
Rot. Bonds2

About N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 106701491) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID106701491
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCC1(C)Oc2ccccc2C1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C16H14BrF2NO/c1-16(2)15(9-5-3-4-6-14(9)21-16)20-13-7-10(17)11(18)8-12(13)19/h3-8,15,20H,1-2H3
InChIKeyHPJNEOHJROOUKI-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.19
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 107591738
N-(3-fluoro-5-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701244
N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737
N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701329
N-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700866
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
CID 106700898
N-(3-iodophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700841
N-[(3,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701067
N-[(2,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701159
N-[1-(2-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700991
N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 104775890

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 106701491) is N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is CC1(C)Oc2ccccc2C1Nc1cc(Br)c(F)cc1F.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is HPJNEOHJROOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c1-16(2)15(9-5-3-4-6-14(9)21-16)20-13-7-10(17)11(18)8-12(13)19/h3-8,15,20H,1-2H3.
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 354.19 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).