(2-methylphenyl) 2,2,2-trifluoroacetate

C9H7F3O2 — CID 572462

IUPAC(2-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-6-4-2-3-5-7(6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyGCOLNXKRTCVNHL-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.46
Rot. Bonds1

About (2-methylphenyl) 2,2,2-trifluoroacetate

(2-methylphenyl) 2,2,2-trifluoroacetate (PubChem CID 572462) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is (2-methylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-methylphenyl) 2,2,2-trifluoroacetate
PubChem CID572462
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name(2-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-6-4-2-3-5-7(6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyGCOLNXKRTCVNHL-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-methylphenyl) 2,2,2-trifluoroacetate (CID 572462) is (2-methylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-methylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-methylphenyl) 2,2,2-trifluoroacetate is Cc1ccccc1OC(=O)C(F)(F)F.
What is the InChIKey of (2-methylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is GCOLNXKRTCVNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-6-4-2-3-5-7(6)14-8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of (2-methylphenyl) 2,2,2-trifluoroacetate?
(2-methylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 204.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 572462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).