4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile

C14H14F3NO — CID 127048724

IUPAC4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(C(O)(C2CC2)C(F)(F)F)c1C
InChIInChI=1S/C14H14F3NO/c1-8-9(2)12(6-3-10(8)7-18)13(19,11-4-5-11)14(15,16)17/h3,6,11,19H,4-5H2,1-2H3
InChIKeyUYXVVSWJILONOU-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.34
Rot. Bonds2

About 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile

4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile (PubChem CID 127048724) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
PubChem CID127048724
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(C(O)(C2CC2)C(F)(F)F)c1C
InChIInChI=1S/C14H14F3NO/c1-8-9(2)12(6-3-10(8)7-18)13(19,11-4-5-11)14(15,16)17/h3,6,11,19H,4-5H2,1-2H3
InChIKeyUYXVVSWJILONOU-UHFFFAOYSA-N
XLogP3.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.34
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
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-Chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127051248
2-Chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile
CID 127051249
4-(2-Hydroxypropan-2-yl)benzonitrile
CID 589557
4-(1-Hydroxy-1-phenylethyl)benzonitrile
CID 610331
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

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile?
The IUPAC name of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile (CID 127048724) is 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile.
What is the SMILES notation for 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile?
The canonical SMILES for 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile is Cc1c(C#N)ccc(C(O)(C2CC2)C(F)(F)F)c1C.
What is the InChIKey of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile?
The InChIKey is UYXVVSWJILONOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-8-9(2)12(6-3-10(8)7-18)13(19,11-4-5-11)14(15,16)17/h3,6,11,19H,4-5H2,1-2H3.
What are the key properties of 4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile?
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile has a molecular weight of 269.27 g/mol, XLogP of 3.34, 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)-2,3-dimethylbenzonitrile is sourced from PubChem (CID 127048724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).