3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile

C11H11F2NO — CID 117301023

IUPAC3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)c(O)c(C(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-6(2)7-3-8(5-14)10(15)9(4-7)11(12)13/h3-4,6,11,15H,1-2H3
InChIKeyJFXVOIFTSJOHQE-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.32
Rot. Bonds2

About 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile

3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile (PubChem CID 117301023) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
PubChem CID117301023
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)c(O)c(C(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-6(2)7-3-8(5-14)10(15)9(4-7)11(12)13/h3-4,6,11,15H,1-2H3
InChIKeyJFXVOIFTSJOHQE-UHFFFAOYSA-N
XLogP3.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminopropan-2-yl)-6-(difluoromethyl)-4-propan-2-ylphenol
CID 117359962
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
CID 117394047
3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
CID 130610769
4-(1-aminoethyl)-2-(difluoromethyl)-6-methylphenol
CID 84669987
2-(5-amino-1,2-oxazol-4-yl)-6-(difluoromethyl)-4-propan-2-ylphenol
CID 117424037
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117457896
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile?
The IUPAC name of 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile (CID 117301023) is 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile?
The canonical SMILES for 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile is CC(C)c1cc(C#N)c(O)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile?
The InChIKey is JFXVOIFTSJOHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-6(2)7-3-8(5-14)10(15)9(4-7)11(12)13/h3-4,6,11,15H,1-2H3.
What are the key properties of 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile?
3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile has a molecular weight of 211.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 117301023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).