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

C13H11ClF3NO — CID 127053071

IUPAC2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3NO/c14-11-6-10(5-4-8(11)7-18)12(19,13(15,16)17)9-2-1-3-9/h4-6,9,19H,1-3H2
InChIKeySDXQMCKHQYIEIW-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.76
Rot. Bonds2

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

2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (PubChem CID 127053071) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
PubChem CID127053071
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3NO/c14-11-6-10(5-4-8(11)7-18)12(19,13(15,16)17)9-2-1-3-9/h4-6,9,19H,1-3H2
InChIKeySDXQMCKHQYIEIW-UHFFFAOYSA-N
XLogP3.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127050944
2,3-Dichloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127051245
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
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127053074
2,3-Dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127053075
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile
CID 127049350
2-Chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile
CID 127050010
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile
CID 127050609
2-Chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile
CID 127050978
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
CID 127051246
2-Chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile
CID 127051247

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The IUPAC name of 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (CID 127053071) is 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile is N#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The InChIKey is SDXQMCKHQYIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c14-11-6-10(5-4-8(11)7-18)12(19,13(15,16)17)9-2-1-3-9/h4-6,9,19H,1-3H2.
What are the key properties of 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile has a molecular weight of 289.68 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 127053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).