[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate

C12H10ClF3O2 — CID 25208468

IUPAC[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-7-3-4-10(18-8(2)17)9(5-7)6-11(13)12(14,15)16/h3-6H,1-2H3/b11-6-
InChIKeyFWLAUJIGXQBJEJ-WDZFZDKYSA-N
MW278.66 g/mol
LogP4.06
Rot. Bonds2

About [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate

[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate (PubChem CID 25208468) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate
PubChem CID25208468
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Name[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-7-3-4-10(18-8(2)17)9(5-7)6-11(13)12(14,15)16/h3-6H,1-2H3/b11-6-
InChIKeyFWLAUJIGXQBJEJ-WDZFZDKYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 54.06
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

[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate
CID 74429811
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
CID 91697466
[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
CID 146570662
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
CID 12543275
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
CID 13064246
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
[4-(chloromethyl)-2-ethenylphenyl] acetate
CID 66808261
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate (CID 25208468) is [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1/C=C(\Cl)C(F)(F)F.
What is the InChIKey of [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate?
The InChIKey is FWLAUJIGXQBJEJ-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H10ClF3O2/c1-7-3-4-10(18-8(2)17)9(5-7)6-11(13)12(14,15)16/h3-6H,1-2H3/b11-6-.
What are the key properties of [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate?
[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate has a molecular weight of 278.66 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate is sourced from PubChem (CID 25208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).