methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate

C16H12ClF3O3 — CID 122475941

IUPACmethyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12ClF3O3/c1-22-15(21)11-5-10(6-13(17)7-11)9-23-14-4-2-3-12(8-14)16(18,19)20/h2-8H,9H2,1H3
InChIKeyYUVALJRAUSJIJU-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.72
Rot. Bonds4

About methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate

methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 122475941) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID122475941
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Namemethyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12ClF3O3/c1-22-15(21)11-5-10(6-13(17)7-11)9-23-14-4-2-3-12(8-14)16(18,19)20/h2-8H,9H2,1H3
InChIKeyYUVALJRAUSJIJU-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
3-[[3-chloro-5-(trifluoromethyl)phenyl]methoxy]phenol
CID 146557507
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
N-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34280640
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate (CID 122475941) is methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate is COC(=O)c1cc(Cl)cc(COc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is YUVALJRAUSJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c1-22-15(21)11-5-10(6-13(17)7-11)9-23-14-4-2-3-12(8-14)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate?
methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 344.72 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 122475941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).