methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate

C10H7F5O4 — CID 170997887

IUPACmethyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H7F5O4/c1-17-8(16)5-2-3-6(18-9(11)12)7(4-5)19-10(13,14)15/h2-4,9H,1H3
InChIKeyZCLVBIDDYQCZTN-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.97
Rot. Bonds4

About methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate

methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate (PubChem CID 170997887) has the molecular formula C10H7F5O4 and a molecular weight of 286.15 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
PubChem CID170997887
Molecular FormulaC10H7F5O4
Molecular Weight286.15 g/mol
Exact Mass286.03
IUPAC Namemethyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H7F5O4/c1-17-8(16)5-2-3-6(18-9(11)12)7(4-5)19-10(13,14)15/h2-4,9H,1H3
InChIKeyZCLVBIDDYQCZTN-UHFFFAOYSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
methyl 3-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-methylbenzoate
CID 8920037
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate (CID 170997887) is methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate?
The InChIKey is ZCLVBIDDYQCZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O4/c1-17-8(16)5-2-3-6(18-9(11)12)7(4-5)19-10(13,14)15/h2-4,9H,1H3.
What are the key properties of methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate?
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate has a molecular weight of 286.15 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170997887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).