3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile

C12H14F2N2O — CID 113240534

IUPAC3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCC(CO)C(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-7(6-17)8(2)16-12-10(13)3-9(5-15)4-11(12)14/h3-4,7-8,16-17H,6H2,1-2H3
InChIKeyYOMLROVEEIBYOF-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.27
Rot. Bonds4

About 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile

3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile (PubChem CID 113240534) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
PubChem CID113240534
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCC(CO)C(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-7(6-17)8(2)16-12-10(13)3-9(5-15)4-11(12)14/h3-4,7-8,16-17H,6H2,1-2H3
InChIKeyYOMLROVEEIBYOF-UHFFFAOYSA-N
XLogP2.27
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
CID 120964633
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
CID 115692016
6-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonitrile
CID 115643963
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
CID 81285374
4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
CID 81294220
4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile
CID 115310173
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
3,5-difluoro-4-[(3-hydroxy-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 56794955
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile (CID 113240534) is 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile is CC(CO)C(C)Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The InChIKey is YOMLROVEEIBYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-7(6-17)8(2)16-12-10(13)3-9(5-15)4-11(12)14/h3-4,7-8,16-17H,6H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile has a molecular weight of 240.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 113240534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).