4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile

C14H11F6NO — CID 127048377

IUPAC4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H11F6NO/c15-13(16,17)11-6-10(5-4-8(11)7-21)12(22,14(18,19)20)9-2-1-3-9/h4-6,9,22H,1-3H2
InChIKeyMMMYZRNEJXYROM-UHFFFAOYSA-N
MW323.24 g/mol
LogP4.13
Rot. Bonds2

About 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile

4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127048377) has the molecular formula C14H11F6NO and a molecular weight of 323.24 g/mol. Its IUPAC name is 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
PubChem CID127048377
Molecular FormulaC14H11F6NO
Molecular Weight323.24 g/mol
Exact Mass323.07
IUPAC Name4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H11F6NO/c15-13(16,17)11-6-10(5-4-8(11)7-21)12(22,14(18,19)20)9-2-1-3-9/h4-6,9,22H,1-3H2
InChIKeyMMMYZRNEJXYROM-UHFFFAOYSA-N
XLogP4.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956743
4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
CID 141494169
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile (CID 127048377) is 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is MMMYZRNEJXYROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO/c15-13(16,17)11-6-10(5-4-8(11)7-21)12(22,14(18,19)20)9-2-1-3-9/h4-6,9,22H,1-3H2.
What are the key properties of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.24 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127048377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).