4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile

C11H7F6NO2 — CID 127048375

IUPAC4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(CO)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7F6NO2/c12-10(13,14)8-3-7(2-1-6(8)4-18)9(20,5-19)11(15,16)17/h1-3,19-20H,5H2
InChIKeyHPRKNPPWGZUWAK-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.32
Rot. Bonds2

About 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127048375) has the molecular formula C11H7F6NO2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127048375
Molecular FormulaC11H7F6NO2
Molecular Weight299.17 g/mol
Exact Mass299.04
IUPAC Name4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(CO)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7F6NO2/c12-10(13,14)8-3-7(2-1-6(8)4-18)9(20,5-19)11(15,16)17/h1-3,19-20H,5H2
InChIKeyHPRKNPPWGZUWAK-UHFFFAOYSA-N
XLogP2.32
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
3-Methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049715
4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049716
4-(1-Cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049717
2,5-Bis(trifluoromethyl)benzyl alcohol
CID 2737813
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048374
4-(1-Cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048378
4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
CID 127048379
2,3-Dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127048381
4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
CID 127048724
4-(1,1,1-Trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049032

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127048375) is 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)(CO)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HPRKNPPWGZUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO2/c12-10(13,14)8-3-7(2-1-6(8)4-18)9(20,5-19)11(15,16)17/h1-3,19-20H,5H2.
What are the key properties of 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 299.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127048375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).