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

C12H9ClF3NO — CID 127050944

IUPAC2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3NO/c13-10-5-9(2-1-7(10)6-17)11(18,8-3-4-8)12(14,15)16/h1-2,5,8,18H,3-4H2
InChIKeyRSHRRURAGJEAOC-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.37
Rot. Bonds2

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

2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (PubChem CID 127050944) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
PubChem CID127050944
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC Name2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3NO/c13-10-5-9(2-1-7(10)6-17)11(18,8-3-4-8)12(14,15)16/h1-2,5,8,18H,3-4H2
InChIKeyRSHRRURAGJEAOC-UHFFFAOYSA-N
XLogP3.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.37
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-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The IUPAC name of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (CID 127050944) is 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile is N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The InChIKey is RSHRRURAGJEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c13-10-5-9(2-1-7(10)6-17)11(18,8-3-4-8)12(14,15)16/h1-2,5,8,18H,3-4H2.
What are the key properties of 2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
2-chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile has a molecular weight of 275.66 g/mol, XLogP of 3.37, 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)benzonitrile is sourced from PubChem (CID 127050944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).