3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine

C18H17FN2O — CID 22094944

IUPAC3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c1-21-16-7-8-17-13(11-16)12-22-18(17,9-2-10-20)14-3-5-15(19)6-4-14/h3-8,11H,2,9-10,12,20H2
InChIKeyMKBRBMQWWXUBRC-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.89
Rot. Bonds4

About 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine

3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine (PubChem CID 22094944) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine
PubChem CID22094944
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c1-21-16-7-8-17-13(11-16)12-22-18(17,9-2-10-20)14-3-5-15(19)6-4-14/h3-8,11H,2,9-10,12,20H2
InChIKeyMKBRBMQWWXUBRC-UHFFFAOYSA-N
XLogP3.89
TPSA39.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine (CID 22094944) is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine is [C-]#[N+]c1ccc2c(c1)COC2(CCCN)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine?
The InChIKey is MKBRBMQWWXUBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-21-16-7-8-17-13(11-16)12-22-18(17,9-2-10-20)14-3-5-15(19)6-4-14/h3-8,11H,2,9-10,12,20H2.
What are the key properties of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine?
3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine has a molecular weight of 296.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propan-1-amine is sourced from PubChem (CID 22094944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).