2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile

C14H14Cl2F3NO — CID 127051246

IUPAC2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
SMILESCC(C)(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO/c1-12(2,3)7-13(21,14(17,18)19)9-5-4-8(6-20)10(15)11(9)16/h4-5,21H,7H2,1-3H3
InChIKeyNNQPFAJTPKOHMQ-UHFFFAOYSA-N
MW340.17 g/mol
LogP5.05
Rot. Bonds2

About 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile

2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile (PubChem CID 127051246) has the molecular formula C14H14Cl2F3NO and a molecular weight of 340.17 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
PubChem CID127051246
Molecular FormulaC14H14Cl2F3NO
Molecular Weight340.17 g/mol
Exact Mass339.04
IUPAC Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
SMILESCC(C)(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO/c1-12(2,3)7-13(21,14(17,18)19)9-5-4-8(6-20)10(15)11(9)16/h4-5,21H,7H2,1-3H3
InChIKeyNNQPFAJTPKOHMQ-UHFFFAOYSA-N
XLogP5.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.17
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile (CID 127051246) is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile is CC(C)(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The InChIKey is NNQPFAJTPKOHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO/c1-12(2,3)7-13(21,14(17,18)19)9-5-4-8(6-20)10(15)11(9)16/h4-5,21H,7H2,1-3H3.
What are the key properties of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile has a molecular weight of 340.17 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile is sourced from PubChem (CID 127051246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).