[4-chloro-2-(trifluoromethyl)phenyl] acetate

C9H6ClF3O2 — CID 118592870

IUPAC[4-chloro-2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3O2/c1-5(14)15-8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3
InChIKeyKCOOMFKXSFIBOS-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.28
Rot. Bonds1

About [4-chloro-2-(trifluoromethyl)phenyl] acetate

[4-chloro-2-(trifluoromethyl)phenyl] acetate (PubChem CID 118592870) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is [4-chloro-2-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(trifluoromethyl)phenyl] acetate
PubChem CID118592870
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name[4-chloro-2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3O2/c1-5(14)15-8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3
InChIKeyKCOOMFKXSFIBOS-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate
CID 118592938
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate
CID 122188993
3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide
CID 89079826
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
CID 157142178
[4-chloro-2-(trifluoromethyl)phenyl] N-methyl-N-[3-(tetrazol-1-yl)phenyl]carbamate
CID 91063375
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [4-chloro-2-(trifluoromethyl)phenyl] acetate (CID 118592870) is [4-chloro-2-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [4-chloro-2-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [4-chloro-2-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [4-chloro-2-(trifluoromethyl)phenyl] acetate?
The InChIKey is KCOOMFKXSFIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-5(14)15-8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3.
What are the key properties of [4-chloro-2-(trifluoromethyl)phenyl] acetate?
[4-chloro-2-(trifluoromethyl)phenyl] acetate has a molecular weight of 238.59 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 118592870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).