4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile

C12H15FN2O — CID 83178013

IUPAC4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
SMILESCC(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2O/c1-9(4-5-16)15-8-11-6-10(7-14)2-3-12(11)13/h2-3,6,9,15-16H,4-5,8H2,1H3
InChIKeyOEFOAHALUSADAG-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.56
Rot. Bonds5

About 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile

4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile (PubChem CID 83178013) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
PubChem CID83178013
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
SMILESCC(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2O/c1-9(4-5-16)15-8-11-6-10(7-14)2-3-12(11)13/h2-3,6,9,15-16H,4-5,8H2,1H3
InChIKeyOEFOAHALUSADAG-UHFFFAOYSA-N
XLogP1.56
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
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4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile
CID 95295576

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile (CID 83178013) is 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile is CC(CCO)NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile?
The InChIKey is OEFOAHALUSADAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(4-5-16)15-8-11-6-10(7-14)2-3-12(11)13/h2-3,6,9,15-16H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile?
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 83178013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).