[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate

C13H14ClF3O3 — CID 177440918

IUPAC[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(CC(Cl)CC(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C13H14ClF3O3/c1-8(18)20-11-4-3-9(6-12(11)19-2)5-10(14)7-13(15,16)17/h3-4,6,10H,5,7H2,1-2H3
InChIKeyJXNDKHXZYJVFKY-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.72
Rot. Bonds5

About [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate

[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate (PubChem CID 177440918) has the molecular formula C13H14ClF3O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
PubChem CID177440918
Molecular FormulaC13H14ClF3O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Name[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(CC(Cl)CC(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C13H14ClF3O3/c1-8(18)20-11-4-3-9(6-12(11)19-2)5-10(14)7-13(15,16)17/h3-4,6,10H,5,7H2,1-2H3
InChIKeyJXNDKHXZYJVFKY-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
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(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(2-methoxy-4-prop-2-ynylphenyl) acetate
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ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate (CID 177440918) is [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate is COc1cc(CC(Cl)CC(F)(F)F)ccc1OC(C)=O.
What is the InChIKey of [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate?
The InChIKey is JXNDKHXZYJVFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3/c1-8(18)20-11-4-3-9(6-12(11)19-2)5-10(14)7-13(15,16)17/h3-4,6,10H,5,7H2,1-2H3.
What are the key properties of [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate?
[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate has a molecular weight of 310.70 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 177440918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).