propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate

C11H10ClF3O3 — CID 133054468

IUPACpropan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3O3/c1-6(2)17-10(16)8-4-3-7(5-9(8)12)18-11(13,14)15/h3-6H,1-2H3
InChIKeyXTGVYJRJJZPKNC-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.80
Rot. Bonds3

About propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate

propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate (PubChem CID 133054468) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
PubChem CID133054468
Molecular FormulaC11H10ClF3O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Namepropan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3O3/c1-6(2)17-10(16)8-4-3-7(5-9(8)12)18-11(13,14)15/h3-6H,1-2H3
InChIKeyXTGVYJRJJZPKNC-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 2-chloro-4-isocyanatobenzoate
CID 19852592
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
CID 102538463
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate (CID 133054468) is propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate is CC(C)OC(=O)c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate?
The InChIKey is XTGVYJRJJZPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-6(2)17-10(16)8-4-3-7(5-9(8)12)18-11(13,14)15/h3-6H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate?
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate has a molecular weight of 282.65 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 133054468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).