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

C13H9F6NO — CID 127048376

IUPAC4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H9F6NO/c14-12(15,16)10-5-9(2-1-7(10)6-20)11(21,8-3-4-8)13(17,18)19/h1-2,5,8,21H,3-4H2
InChIKeyPZDOVCCZORXBKZ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.74
Rot. Bonds2

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

4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127048376) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
PubChem CID127048376
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H9F6NO/c14-12(15,16)10-5-9(2-1-7(10)6-20)11(21,8-3-4-8)13(17,18)19/h1-2,5,8,21H,3-4H2
InChIKeyPZDOVCCZORXBKZ-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956735

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile (CID 127048376) is 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PZDOVCCZORXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO/c14-12(15,16)10-5-9(2-1-7(10)6-20)11(21,8-3-4-8)13(17,18)19/h1-2,5,8,21H,3-4H2.
What are the key properties of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile?
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127048376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).