5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene

C11H12ClF3O — CID 83067903

IUPAC5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Cl)C(F)(F)F)cc1C
InChIInChI=1S/C11H12ClF3O/c1-6-4-8(10(12)11(13,14)15)5-7(2)9(6)16-3/h4-5,10H,1-3H3
InChIKeyVPIBUNIRNQNKHC-UHFFFAOYSA-N
MW252.66 g/mol
LogP4.15
Rot. Bonds2

About 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene

5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene (PubChem CID 83067903) has the molecular formula C11H12ClF3O and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene
PubChem CID83067903
Molecular FormulaC11H12ClF3O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Cl)C(F)(F)F)cc1C
InChIInChI=1S/C11H12ClF3O/c1-6-4-8(10(12)11(13,14)15)5-7(2)9(6)16-3/h4-5,10H,1-3H3
InChIKeyVPIBUNIRNQNKHC-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 54.15
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 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene (CID 83067903) is 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(Cl)C(F)(F)F)cc1C.
What is the InChIKey of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene?
The InChIKey is VPIBUNIRNQNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O/c1-6-4-8(10(12)11(13,14)15)5-7(2)9(6)16-3/h4-5,10H,1-3H3.
What are the key properties of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene?
5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene has a molecular weight of 252.66 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).