methyl 2-propoxy-4-(trifluoromethoxy)benzoate

C12H13F3O4 — CID 162583007

IUPACmethyl 2-propoxy-4-(trifluoromethoxy)benzoate
SMILESCCCOc1cc(OC(F)(F)F)ccc1C(=O)OC
InChIInChI=1S/C12H13F3O4/c1-3-6-18-10-7-8(19-12(13,14)15)4-5-9(10)11(16)17-2/h4-5,7H,3,6H2,1-2H3
InChIKeyNCMFXPUOEICKOJ-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-propoxy-4-(trifluoromethoxy)benzoate

methyl 2-propoxy-4-(trifluoromethoxy)benzoate (PubChem CID 162583007) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 2-propoxy-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-propoxy-4-(trifluoromethoxy)benzoate
PubChem CID162583007
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Namemethyl 2-propoxy-4-(trifluoromethoxy)benzoate
SMILESCCCOc1cc(OC(F)(F)F)ccc1C(=O)OC
InChIInChI=1S/C12H13F3O4/c1-3-6-18-10-7-8(19-12(13,14)15)4-5-9(10)11(16)17-2/h4-5,7H,3,6H2,1-2H3
InChIKeyNCMFXPUOEICKOJ-UHFFFAOYSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 5-iodo-2-propoxybenzoate
CID 69136629

Frequently Asked Questions

What is the IUPAC name of methyl 2-propoxy-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-propoxy-4-(trifluoromethoxy)benzoate (CID 162583007) is methyl 2-propoxy-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-propoxy-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-propoxy-4-(trifluoromethoxy)benzoate is CCCOc1cc(OC(F)(F)F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-propoxy-4-(trifluoromethoxy)benzoate?
The InChIKey is NCMFXPUOEICKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-3-6-18-10-7-8(19-12(13,14)15)4-5-9(10)11(16)17-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 2-propoxy-4-(trifluoromethoxy)benzoate?
methyl 2-propoxy-4-(trifluoromethoxy)benzoate has a molecular weight of 278.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propoxy-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 162583007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).