FJHUUZCTRSABQC-UHFFFAOYSA-N

Name: FJHUUZCTRSABQC-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₂ClF₃O₄ — CID 142588723

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]oxirane-2-carboxylate

SMILESCOC(=O)C1(c2ccc(Oc3ccc(Cl)cc3)cc2C(F)(F)F)CO1

InChIInChI=1S/C17H12ClF3O4/c1-23-15(22)16(9-24-16)13-7-6-12(8-14(13)17(19,20)21)25-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3

InChIKeyFJHUUZCTRSABQC-UHFFFAOYSA-N

MW372.73 g/mol

LogP4.55

Rot. Bonds4

About FJHUUZCTRSABQC-UHFFFAOYSA-N

FJHUUZCTRSABQC-UHFFFAOYSA-N (PubChem CID 142588723) has the molecular formula C₁₇H₁₂ClF₃O₄ and a molecular weight of 372.73 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name	FJHUUZCTRSABQC-UHFFFAOYSA-N
PubChem CID	142588723
Molecular Formula	C₁₇H₁₂ClF₃O₄
Molecular Weight	372.73 g/mol
Exact Mass	372.04
IUPAC Name	methyl 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]oxirane-2-carboxylate
SMILES	COC(=O)C1(c2ccc(Oc3ccc(Cl)cc3)cc2C(F)(F)F)CO1
InChI	InChI=1S/C17H12ClF3O4/c1-23-15(22)16(9-24-16)13-7-6-12(8-14(13)17(19,20)21)25-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3
InChIKey	FJHUUZCTRSABQC-UHFFFAOYSA-N
XLogP	4.55
TPSA	48.06 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.73
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of FJHUUZCTRSABQC-UHFFFAOYSA-N?

The IUPAC name of FJHUUZCTRSABQC-UHFFFAOYSA-N (CID 142588723) is methyl 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]oxirane-2-carboxylate.

What is the SMILES notation for FJHUUZCTRSABQC-UHFFFAOYSA-N?

The canonical SMILES for FJHUUZCTRSABQC-UHFFFAOYSA-N is COC(=O)C1(c2ccc(Oc3ccc(Cl)cc3)cc2C(F)(F)F)CO1.

What is the InChIKey of FJHUUZCTRSABQC-UHFFFAOYSA-N?

The InChIKey is FJHUUZCTRSABQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c1-23-15(22)16(9-24-16)13-7-6-12(8-14(13)17(19,20)21)25-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3.

What are the key properties of FJHUUZCTRSABQC-UHFFFAOYSA-N?

FJHUUZCTRSABQC-UHFFFAOYSA-N has a molecular weight of 372.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for FJHUUZCTRSABQC-UHFFFAOYSA-N is sourced from PubChem (CID 142588723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142588723 — identifiers, structure, computed properties (public domain)

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