4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile

C16H13FN2O — CID 61003812

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C16H13FN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8,10H2
InChIKeyGRXLWCLPAQVWRS-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.11
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile

4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile (PubChem CID 61003812) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
PubChem CID61003812
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C16H13FN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8,10H2
InChIKeyGRXLWCLPAQVWRS-UHFFFAOYSA-N
XLogP3.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile (CID 61003812) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile is N#Cc1ccc(NCC2Cc3ccccc3O2)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile?
The InChIKey is GRXLWCLPAQVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8,10H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile?
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile is sourced from PubChem (CID 61003812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).