4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile

C14H19FN2O — CID 113259423

IUPAC4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
SMILESCCC(C)(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C14H19FN2O/c1-3-14(2,6-7-18)17-10-12-8-11(9-16)4-5-13(12)15/h4-5,8,17-18H,3,6-7,10H2,1-2H3
InChIKeyHBSHGHMHBBOBKI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.34
Rot. Bonds6

About 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile

4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile (PubChem CID 113259423) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
PubChem CID113259423
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
SMILESCCC(C)(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C14H19FN2O/c1-3-14(2,6-7-18)17-10-12-8-11(9-16)4-5-13(12)15/h4-5,8,17-18H,3,6-7,10H2,1-2H3
InChIKeyHBSHGHMHBBOBKI-UHFFFAOYSA-N
XLogP2.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentan-1-ol
CID 103768781
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
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3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
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4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
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4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
CID 29001682
3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111508730
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile (CID 113259423) is 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile is CCC(C)(CCO)NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile?
The InChIKey is HBSHGHMHBBOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-14(2,6-7-18)17-10-12-8-11(9-16)4-5-13(12)15/h4-5,8,17-18H,3,6-7,10H2,1-2H3.
What are the key properties of 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 113259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).