4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene

C11H12ClF3O — CID 18741298

IUPAC4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
SMILESCC(C)c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3O/c1-7(2)9-5-8(12)3-4-10(9)16-6-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyWHVFBVBNGNXXQL-UHFFFAOYSA-N
MW252.66 g/mol
LogP4.40
Rot. Bonds3

About 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene

4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene (PubChem CID 18741298) has the molecular formula C11H12ClF3O and a molecular weight of 252.66 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
PubChem CID18741298
Molecular FormulaC11H12ClF3O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
SMILESCC(C)c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3O/c1-7(2)9-5-8(12)3-4-10(9)16-6-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyWHVFBVBNGNXXQL-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene (CID 18741298) is 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene is CC(C)c1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is WHVFBVBNGNXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O/c1-7(2)9-5-8(12)3-4-10(9)16-6-11(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene?
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 252.66 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 18741298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).