4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile

C15H15FN2O — CID 104578483

IUPAC4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1ccc(C(C)NCc2cc(F)ccc2C#N)o1
InChIInChI=1S/C15H15FN2O/c1-10-3-6-15(19-10)11(2)18-9-13-7-14(16)5-4-12(13)8-17/h3-7,11,18H,9H2,1-2H3
InChIKeyYWDCZAAWSWDSBH-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.45
Rot. Bonds4

About 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile

4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 104578483) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
PubChem CID104578483
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1ccc(C(C)NCc2cc(F)ccc2C#N)o1
InChIInChI=1S/C15H15FN2O/c1-10-3-6-15(19-10)11(2)18-9-13-7-14(16)5-4-12(13)8-17/h3-7,11,18H,9H2,1-2H3
InChIKeyYWDCZAAWSWDSBH-UHFFFAOYSA-N
XLogP3.45
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile (CID 104578483) is 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile is Cc1ccc(C(C)NCc2cc(F)ccc2C#N)o1.
What is the InChIKey of 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is YWDCZAAWSWDSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-10-3-6-15(19-10)11(2)18-9-13-7-14(16)5-4-12(13)8-17/h3-7,11,18H,9H2,1-2H3.
What are the key properties of 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile?
4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 104578483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).