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

C13H13ClF3NO — CID 127053070

IUPAC2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
SMILESCC(C)(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-11(2,3)12(19,13(15,16)17)9-5-4-8(7-18)10(14)6-9/h4-6,19H,1-3H3
InChIKeyFUXMFAORWFAPQB-UHFFFAOYSA-N
MW291.70 g/mol
LogP4.01
Rot. Bonds1

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

2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile (PubChem CID 127053070) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
PubChem CID127053070
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
SMILESCC(C)(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-11(2,3)12(19,13(15,16)17)9-5-4-8(7-18)10(14)6-9/h4-6,19H,1-3H3
InChIKeyFUXMFAORWFAPQB-UHFFFAOYSA-N
XLogP4.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile (CID 127053070) is 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile is CC(C)(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-3,3-dimethylbutan-2-yl)benzonitrile?
The InChIKey is FUXMFAORWFAPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-11(2,3)12(19,13(15,16)17)9-5-4-8(7-18)10(14)6-9/h4-6,19H,1-3H3.
What are the key properties of 2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
2-chloro-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile has a molecular weight of 291.70 g/mol, XLogP of 4.01, 1 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-3,3-dimethylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127053070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).