5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile

C16H13FN2O — CID 103756683

IUPAC5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNc2ccc3c(c2)CCO3)ccc1F
InChIInChI=1S/C16H13FN2O/c17-15-3-1-11(7-13(15)9-18)10-19-14-2-4-16-12(8-14)5-6-20-16/h1-4,7-8,19H,5-6,10H2
InChIKeyCQKWRPKRYSFVOQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.24
Rot. Bonds3

About 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile

5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile (PubChem CID 103756683) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
PubChem CID103756683
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNc2ccc3c(c2)CCO3)ccc1F
InChIInChI=1S/C16H13FN2O/c17-15-3-1-11(7-13(15)9-18)10-19-14-2-4-16-12(8-14)5-6-20-16/h1-4,7-8,19H,5-6,10H2
InChIKeyCQKWRPKRYSFVOQ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65341237
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804307
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 79969298
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile (CID 103756683) is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile is N#Cc1cc(CNc2ccc3c(c2)CCO3)ccc1F.
What is the InChIKey of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is CQKWRPKRYSFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-15-3-1-11(7-13(15)9-18)10-19-14-2-4-16-12(8-14)5-6-20-16/h1-4,7-8,19H,5-6,10H2.
What are the key properties of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile?
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103756683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).