methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate

C10H7F5O3 — CID 170998929

IUPACmethyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C10H7F5O3/c1-17-9(16)6-4-5(8(11)12)2-3-7(6)18-10(13,14)15/h2-4,8H,1H3
InChIKeyKZHXIOYHFNTPHC-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.31
Rot. Bonds3

About methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate

methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate (PubChem CID 170998929) has the molecular formula C10H7F5O3 and a molecular weight of 270.15 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
PubChem CID170998929
Molecular FormulaC10H7F5O3
Molecular Weight270.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C10H7F5O3/c1-17-9(16)6-4-5(8(11)12)2-3-7(6)18-10(13,14)15/h2-4,8H,1H3
InChIKeyKZHXIOYHFNTPHC-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
CID 172650963

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate (CID 170998929) is methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(C(F)F)ccc1OC(F)(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The InChIKey is KZHXIOYHFNTPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O3/c1-17-9(16)6-4-5(8(11)12)2-3-7(6)18-10(13,14)15/h2-4,8H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate has a molecular weight of 270.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170998929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).