tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate

C20H19F5O3 — CID 154643784

IUPACtert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
SMILESCc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C20H19F5O3/c1-10-12(20(23,24)25)6-8-15(16(10)18(26)28-19(3,4)5)27-14-9-7-13(21)17(22)11(14)2/h6-9H,1-5H3
InChIKeyLCNDMCNYLSVNDC-UHFFFAOYSA-N
MW402.36 g/mol
LogP6.35
Rot. Bonds3

About tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate

tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate (PubChem CID 154643784) has the molecular formula C20H19F5O3 and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
PubChem CID154643784
Molecular FormulaC20H19F5O3
Molecular Weight402.36 g/mol
Exact Mass402.13
IUPAC Nametert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
SMILESCc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C20H19F5O3/c1-10-12(20(23,24)25)6-8-15(16(10)18(26)28-19(3,4)5)27-14-9-7-13(21)17(22)11(14)2/h6-9H,1-5H3
InChIKeyLCNDMCNYLSVNDC-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid
CID 165051756
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270
methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 169249301
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169249145
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate
CID 167370817
tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
CID 123353156
[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate (CID 154643784) is tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate is Cc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F.
What is the InChIKey of tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The InChIKey is LCNDMCNYLSVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5O3/c1-10-12(20(23,24)25)6-8-15(16(10)18(26)28-19(3,4)5)27-14-9-7-13(21)17(22)11(14)2/h6-9H,1-5H3.
What are the key properties of tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate has a molecular weight of 402.36 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 154643784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).