4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile

C17H13FN2O — CID 78980854

IUPAC4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1cc2ccccc2o1
InChIInChI=1S/C17H13FN2O/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-15-7-6-12(10-19)8-14(15)18/h2-9,11,20H,1H3
InChIKeyMERARLYDOLRYCL-UHFFFAOYSA-N
MW280.30 g/mol
LogP4.62
Rot. Bonds3

About 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile

4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile (PubChem CID 78980854) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
PubChem CID78980854
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1cc2ccccc2o1
InChIInChI=1S/C17H13FN2O/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-15-7-6-12(10-19)8-14(15)18/h2-9,11,20H,1H3
InChIKeyMERARLYDOLRYCL-UHFFFAOYSA-N
XLogP4.62
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980
N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-methylaniline
CID 43122562
N-[1-(1-benzofuran-2-yl)ethyl]-2,4-dibromoaniline
CID 43683127
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
N-[1-(1-benzofuran-2-yl)ethyl]-2-ethylaniline
CID 43102235
N-[1-(1-benzofuran-2-yl)ethyl]-3-fluoroaniline
CID 43194276
[2-[1-(1-benzofuran-2-yl)ethylamino]phenyl]methanol
CID 43743209
2-[4-[1-(1-benzofuran-2-yl)ethylamino]phenyl]acetonitrile
CID 43722234

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile (CID 78980854) is 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile is CC(Nc1ccc(C#N)cc1F)c1cc2ccccc2o1.
What is the InChIKey of 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile?
The InChIKey is MERARLYDOLRYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-15-7-6-12(10-19)8-14(15)18/h2-9,11,20H,1H3.
What are the key properties of 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile?
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile has a molecular weight of 280.30 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 78980854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).