2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile

C12H8Cl2F3NO — CID 127053075

IUPAC2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C12H8Cl2F3NO/c13-9-6(5-18)1-4-8(10(9)14)11(19,7-2-3-7)12(15,16)17/h1,4,7,19H,2-3H2
InChIKeyKDDDXOAYMREKOB-UHFFFAOYSA-N
MW310.10 g/mol
LogP4.02
Rot. Bonds2

About 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile

2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (PubChem CID 127053075) has the molecular formula C12H8Cl2F3NO and a molecular weight of 310.10 g/mol. Its IUPAC name is 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
PubChem CID127053075
Molecular FormulaC12H8Cl2F3NO
Molecular Weight310.10 g/mol
Exact Mass308.99
IUPAC Name2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C2CC2)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C12H8Cl2F3NO/c13-9-6(5-18)1-4-8(10(9)14)11(19,7-2-3-7)12(15,16)17/h1,4,7,19H,2-3H2
InChIKeyKDDDXOAYMREKOB-UHFFFAOYSA-N
XLogP4.02
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 54.02
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-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The IUPAC name of 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile (CID 127053075) is 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The canonical SMILES for 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile is N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
The InChIKey is KDDDXOAYMREKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO/c13-9-6(5-18)1-4-8(10(9)14)11(19,7-2-3-7)12(15,16)17/h1,4,7,19H,2-3H2.
What are the key properties of 2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile?
2,3-dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile has a molecular weight of 310.10 g/mol, XLogP of 4.02, 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-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 127053075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).