3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile

C16H11FN2O — CID 75440279

IUPAC3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C16H11FN2O/c17-13-4-5-16-12(7-13)8-15(20-16)10-19-14-3-1-2-11(6-14)9-18/h1-8,19H,10H2
InChIKeyPEYYIXRCRSIGCJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP4.06
Rot. Bonds3

About 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile

3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile (PubChem CID 75440279) has the molecular formula C16H11FN2O and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile
PubChem CID75440279
Molecular FormulaC16H11FN2O
Molecular Weight266.28 g/mol
Exact Mass266.09
IUPAC Name3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C16H11FN2O/c17-13-4-5-16-12(7-13)8-15(20-16)10-19-14-3-1-2-11(6-14)9-18/h1-8,19H,10H2
InChIKeyPEYYIXRCRSIGCJ-UHFFFAOYSA-N
XLogP4.06
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(5-methyl-1-benzofuran-2-yl)methyl]aniline
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4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
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3-(2-amino-4-fluoroanilino)benzonitrile
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3-(2-amino-5-fluoroanilino)benzonitrile
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3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile
CID 23441991
N-(1-benzofuran-2-ylmethyl)-3-(difluoromethoxy)aniline
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N-(1-benzofuran-2-ylmethyl)-3-methylsulfanylaniline
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile (CID 75440279) is 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile is N#Cc1cccc(NCc2cc3cc(F)ccc3o2)c1.
What is the InChIKey of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile?
The InChIKey is PEYYIXRCRSIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c17-13-4-5-16-12(7-13)8-15(20-16)10-19-14-3-1-2-11(6-14)9-18/h1-8,19H,10H2.
What are the key properties of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile?
3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile has a molecular weight of 266.28 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 75440279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).