methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate

C16H11ClF4O3 — CID 155146107

IUPACmethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C16H11ClF4O3/c1-23-15(22)11-4-2-3-9(14(11)18)8-24-13-6-5-10(7-12(13)17)16(19,20)21/h2-7H,8H2,1H3
InChIKeyVGYGRIBPTPVHTH-UHFFFAOYSA-N
MW362.71 g/mol
LogP4.86
Rot. Bonds4

About methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate

methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate (PubChem CID 155146107) has the molecular formula C16H11ClF4O3 and a molecular weight of 362.71 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
PubChem CID155146107
Molecular FormulaC16H11ClF4O3
Molecular Weight362.71 g/mol
Exact Mass362.03
IUPAC Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C16H11ClF4O3/c1-23-15(22)11-4-2-3-9(14(11)18)8-24-13-6-5-10(7-12(13)17)16(19,20)21/h2-7H,8H2,1H3
InChIKeyVGYGRIBPTPVHTH-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.71
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-chloro-p-anisate
CID 123469
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 44570903
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
3-[(2,5-Dichlorophenoxy)methyl]benzoic acid
CID 584738
3-[(2,4-Dichlorophenoxy)methyl]benzoic acid
CID 4366362
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate (CID 155146107) is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate is COC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F.
What is the InChIKey of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
The InChIKey is VGYGRIBPTPVHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4O3/c1-23-15(22)11-4-2-3-9(14(11)18)8-24-13-6-5-10(7-12(13)17)16(19,20)21/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate?
methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate has a molecular weight of 362.71 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate is sourced from PubChem (CID 155146107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).