[3-chloro-5-(trifluoromethyl)phenyl]methyl formate

C9H6ClF3O2 — CID 87123214

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c10-8-2-6(4-15-5-14)1-7(3-8)9(11,12)13/h1-3,5H,4H2
InChIKeyIWRJKPOQOCDPNL-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.03
Rot. Bonds3

About [3-chloro-5-(trifluoromethyl)phenyl]methyl formate

[3-chloro-5-(trifluoromethyl)phenyl]methyl formate (PubChem CID 87123214) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl formate
PubChem CID87123214
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c10-8-2-6(4-15-5-14)1-7(3-8)9(11,12)13/h1-3,5H,4H2
InChIKeyIWRJKPOQOCDPNL-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl formate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl formate (CID 87123214) is [3-chloro-5-(trifluoromethyl)phenyl]methyl formate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl formate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl formate is O=COCc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl formate?
The InChIKey is IWRJKPOQOCDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-8-2-6(4-15-5-14)1-7(3-8)9(11,12)13/h1-3,5H,4H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl formate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl formate has a molecular weight of 238.59 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl formate is sourced from PubChem (CID 87123214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).