4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile

C13H17FN2 — CID 107903665

IUPAC4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
SMILESCCCC(C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN2/c1-3-4-10(2)16-9-12-7-13(14)6-5-11(12)8-15/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyMJMRQMVZKTVWCZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.98
Rot. Bonds5

About 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile

4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile (PubChem CID 107903665) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
PubChem CID107903665
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
SMILESCCCC(C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN2/c1-3-4-10(2)16-9-12-7-13(14)6-5-11(12)8-15/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyMJMRQMVZKTVWCZ-UHFFFAOYSA-N
XLogP2.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
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-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
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-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
CID 104578483

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile (CID 107903665) is 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile is CCCC(C)NCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile?
The InChIKey is MJMRQMVZKTVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-4-10(2)16-9-12-7-13(14)6-5-11(12)8-15/h5-7,10,16H,3-4,9H2,1-2H3.
What are the key properties of 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile?
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).