4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile

C16H17FN2O — CID 107904110

IUPAC4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
SMILESCC(CCc1ccco1)NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H17FN2O/c1-12(4-7-16-3-2-8-20-16)19-11-14-9-15(17)6-5-13(14)10-18/h2-3,5-6,8-9,12,19H,4,7,11H2,1H3
InChIKeyCEAAUVBFWUMAAO-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.40
Rot. Bonds6

About 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile

4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile (PubChem CID 107904110) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
PubChem CID107904110
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
SMILESCC(CCc1ccco1)NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H17FN2O/c1-12(4-7-16-3-2-8-20-16)19-11-14-9-15(17)6-5-13(14)10-18/h2-3,5-6,8-9,12,19H,4,7,11H2,1H3
InChIKeyCEAAUVBFWUMAAO-UHFFFAOYSA-N
XLogP3.40
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43312742
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202626
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
CID 104578483
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
N-[(3-fluoro-4-methylphenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 55245951
(2S)-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 95852026

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile (CID 107904110) is 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile is CC(CCc1ccco1)NCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile?
The InChIKey is CEAAUVBFWUMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-12(4-7-16-3-2-8-20-16)19-11-14-9-15(17)6-5-13(14)10-18/h2-3,5-6,8-9,12,19H,4,7,11H2,1H3.
What are the key properties of 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile?
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 107904110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).