3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile

C14H19FN2O — CID 66180391

IUPAC3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
SMILESCC(C)CC(C)(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)7-14(3,18)9-17-13-5-4-11(8-16)6-12(13)15/h4-6,10,17-18H,7,9H2,1-3H3
InChIKeyCTPUORUDLGVKGD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.91
Rot. Bonds5

About 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile

3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile (PubChem CID 66180391) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
PubChem CID66180391
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
SMILESCC(C)CC(C)(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)7-14(3,18)9-17-13-5-4-11(8-16)6-12(13)15/h4-6,10,17-18H,7,9H2,1-3H3
InChIKeyCTPUORUDLGVKGD-UHFFFAOYSA-N
XLogP2.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-amino-2-fluoro-5-methoxyanilino)-2,4-dimethylpentan-2-ol
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4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
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2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile (CID 66180391) is 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile is CC(C)CC(C)(O)CNc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The InChIKey is CTPUORUDLGVKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(2)7-14(3,18)9-17-13-5-4-11(8-16)6-12(13)15/h4-6,10,17-18H,7,9H2,1-3H3.
What are the key properties of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile is sourced from PubChem (CID 66180391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).