1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene

C15H12ClF3O — CID 20668720

IUPAC1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OC(F)(F)C(F)Cl)cc2)cc1
InChIInChI=1S/C15H12ClF3O/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)20-15(18,19)14(16)17/h2-9,14H,1H3
InChIKeyIOOAJBUXSZGLGE-UHFFFAOYSA-N
MW300.71 g/mol
LogP5.17
Rot. Bonds4

About 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene

1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene (PubChem CID 20668720) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
PubChem CID20668720
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OC(F)(F)C(F)Cl)cc2)cc1
InChIInChI=1S/C15H12ClF3O/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)20-15(18,19)14(16)17/h2-9,14H,1H3
InChIKeyIOOAJBUXSZGLGE-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.71
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene?
The IUPAC name of 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene (CID 20668720) is 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(OC(F)(F)C(F)Cl)cc2)cc1.
What is the InChIKey of 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene?
The InChIKey is IOOAJBUXSZGLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)20-15(18,19)14(16)17/h2-9,14H,1H3.
What are the key properties of 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene?
1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene has a molecular weight of 300.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene is sourced from PubChem (CID 20668720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).