2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile

C12H11ClF3NO — CID 127053069

IUPAC2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCC(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c1-7(2)11(18,12(14,15)16)9-4-3-8(6-17)10(13)5-9/h3-5,7,18H,1-2H3
InChIKeyJUUXHAPTFRLEKJ-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.62
Rot. Bonds2

About 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile

2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (PubChem CID 127053069) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
PubChem CID127053069
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCC(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c1-7(2)11(18,12(14,15)16)9-4-3-8(6-17)10(13)5-9/h3-5,7,18H,1-2H3
InChIKeyJUUXHAPTFRLEKJ-UHFFFAOYSA-N
XLogP3.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.62
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-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (CID 127053069) is 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is CC(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The InChIKey is JUUXHAPTFRLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-7(2)11(18,12(14,15)16)9-4-3-8(6-17)10(13)5-9/h3-5,7,18H,1-2H3.
What are the key properties of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile has a molecular weight of 277.67 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127053069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).