1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine

C11H10F3NO — CID 22144847

IUPAC1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine
SMILESCC(N)Cc1c(F)c(F)c(F)c2ccoc12
InChIInChI=1S/C11H10F3NO/c1-5(15)4-7-9(13)10(14)8(12)6-2-3-16-11(6)7/h2-3,5H,4,15H2,1H3
InChIKeyBCKKSCWKUCHVRE-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.74
Rot. Bonds2

About 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine

1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine (PubChem CID 22144847) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine
PubChem CID22144847
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine
SMILESCC(N)Cc1c(F)c(F)c(F)c2ccoc12
InChIInChI=1S/C11H10F3NO/c1-5(15)4-7-9(13)10(14)8(12)6-2-3-16-11(6)7/h2-3,5H,4,15H2,1H3
InChIKeyBCKKSCWKUCHVRE-UHFFFAOYSA-N
XLogP2.74
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine?
The IUPAC name of 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine (CID 22144847) is 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine.
What is the SMILES notation for 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine?
The canonical SMILES for 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine is CC(N)Cc1c(F)c(F)c(F)c2ccoc12.
What is the InChIKey of 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine?
The InChIKey is BCKKSCWKUCHVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-5(15)4-7-9(13)10(14)8(12)6-2-3-16-11(6)7/h2-3,5H,4,15H2,1H3.
What are the key properties of 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine?
1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine has a molecular weight of 229.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6-trifluoro-1-benzofuran-7-yl)propan-2-amine is sourced from PubChem (CID 22144847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).