4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine

C11H12BrF2NO — CID 107100730

IUPAC4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
SMILESCC(C)NC1COc2c(F)c(F)cc(Br)c21
InChIInChI=1S/C11H12BrF2NO/c1-5(2)15-8-4-16-11-9(8)6(12)3-7(13)10(11)14/h3,5,8,15H,4H2,1-2H3
InChIKeyJQOKCWZMALFPQX-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.16
Rot. Bonds2

About 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine

4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 107100730) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID107100730
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
SMILESCC(C)NC1COc2c(F)c(F)cc(Br)c21
InChIInChI=1S/C11H12BrF2NO/c1-5(2)15-8-4-16-11-9(8)6(12)3-7(13)10(11)14/h3,5,8,15H,4H2,1-2H3
InChIKeyJQOKCWZMALFPQX-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.16
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

5-bromo-7,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 107100720
5-bromo-4,7-dichloro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 107659790
5,7-dibromo-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 64719068
7-bromo-5-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43512238
(4R)-5-bromo-7,8-difluoro-3,4-dihydro-2H-chromen-4-ol
CID 107102402
(5R)-6-bromo-8,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107100721
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
7-tert-butyl-4-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43512082
6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107285280
5-bromo-N-cyclopropyl-7-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 43512253
5,8-dibromo-6-methoxy-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79415813
1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 107608068

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine (CID 107100730) is 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine is CC(C)NC1COc2c(F)c(F)cc(Br)c21.
What is the InChIKey of 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is JQOKCWZMALFPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c1-5(2)15-8-4-16-11-9(8)6(12)3-7(13)10(11)14/h3,5,8,15H,4H2,1-2H3.
What are the key properties of 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 292.12 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 107100730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).