phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate

C16H13F3O3 — CID 157319709

IUPACphenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
SMILESCOc1ccc(CC(=O)Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O3/c1-21-14-8-7-11(9-13(14)16(17,18)19)10-15(20)22-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBEAAVKNYKXDKKB-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.86
Rot. Bonds4

About phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate

phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate (PubChem CID 157319709) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
PubChem CID157319709
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Namephenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
SMILESCOc1ccc(CC(=O)Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O3/c1-21-14-8-7-11(9-13(14)16(17,18)19)10-15(20)22-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBEAAVKNYKXDKKB-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate
CID 161164917
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
(4-phenylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7926501
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate (CID 157319709) is phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate is COc1ccc(CC(=O)Oc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is BEAAVKNYKXDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-21-14-8-7-11(9-13(14)16(17,18)19)10-15(20)22-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate?
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 310.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 157319709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).