2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide

C13H14BrF3N2O2 — CID 104702554

IUPAC2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCc1cc(Br)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O2/c1-12(18,13(15,16)17)11(20)19-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6,18H2,1H3,(H,19,20)
InChIKeyXDUVQNJUFYVCKY-UHFFFAOYSA-N
MW367.17 g/mol
LogP2.28
Rot. Bonds3

About 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 104702554) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
PubChem CID104702554
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCc1cc(Br)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O2/c1-12(18,13(15,16)17)11(20)19-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6,18H2,1H3,(H,19,20)
InChIKeyXDUVQNJUFYVCKY-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide
CID 104701971
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide (CID 104702554) is 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide is CC(N)(C(=O)NCc1cc(Br)cc2c1OCC2)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is XDUVQNJUFYVCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c1-12(18,13(15,16)17)11(20)19-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 367.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 104702554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).