2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile

C13H11ClF3NO — CID 127051249

IUPAC2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C13H11ClF3NO/c1-7-10(5-2-8(6-18)11(7)14)12(19,9-3-4-9)13(15,16)17/h2,5,9,19H,3-4H2,1H3
InChIKeyMTWNBQYBOJFXKC-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.68
Rot. Bonds2

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

2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile (PubChem CID 127051249) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile
PubChem CID127051249
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C13H11ClF3NO/c1-7-10(5-2-8(6-18)11(7)14)12(19,9-3-4-9)13(15,16)17/h2,5,9,19H,3-4H2,1H3
InChIKeyMTWNBQYBOJFXKC-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile (CID 127051249) is 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile is Cc1c(C(O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile?
The InChIKey is MTWNBQYBOJFXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-7-10(5-2-8(6-18)11(7)14)12(19,9-3-4-9)13(15,16)17/h2,5,9,19H,3-4H2,1H3.
What are the key properties of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile?
2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile has a molecular weight of 289.68 g/mol, XLogP of 3.68, 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-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile is sourced from PubChem (CID 127051249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).