HRJFFYQTCPDBIU-UHFFFAOYSA-N

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

C₂₃H₁₆ClF₆NO₂ — CID 134485054

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

IUPACmethyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate

SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc4c(c3C)C(F)(F)C4(F)C(F)(F)F)c2)ccc1Cl

InChIInChI=1S/C23H16ClF6NO2/c1-11-8-16-18(22(26,27)21(16,25)23(28,29)30)12(2)19(11)31-7-6-14(10-31)13-4-5-17(24)15(9-13)20(32)33-3/h4-10H,1-3H3

InChIKeyHRJFFYQTCPDBIU-UHFFFAOYSA-N

MW487.83 g/mol

LogP7.03

Rot. Bonds3

About HRJFFYQTCPDBIU-UHFFFAOYSA-N

HRJFFYQTCPDBIU-UHFFFAOYSA-N (PubChem CID 134485054) has the molecular formula C₂₃H₁₆ClF₆NO₂ and a molecular weight of 487.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate.

Molecular Properties

Compound Name	HRJFFYQTCPDBIU-UHFFFAOYSA-N
PubChem CID	134485054
Molecular Formula	C₂₃H₁₆ClF₆NO₂
Molecular Weight	487.83 g/mol
Exact Mass	487.08
IUPAC Name	methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate
SMILES	COC(=O)c1cc(-c2ccn(-c3c(C)cc4c(c3C)C(F)(F)C4(F)C(F)(F)F)c2)ccc1Cl
InChI	InChI=1S/C23H16ClF6NO2/c1-11-8-16-18(22(26,27)21(16,25)23(28,29)30)12(2)19(11)31-7-6-14(10-31)13-4-5-17(24)15(9-13)20(32)33-3/h4-10H,1-3H3
InChIKey	HRJFFYQTCPDBIU-UHFFFAOYSA-N
XLogP	7.03
TPSA	31.23 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.83
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of HRJFFYQTCPDBIU-UHFFFAOYSA-N (CID 134485054) is methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate.

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

The canonical SMILES for HRJFFYQTCPDBIU-UHFFFAOYSA-N is COC(=O)c1cc(-c2ccn(-c3c(C)cc4c(c3C)C(F)(F)C4(F)C(F)(F)F)c2)ccc1Cl.

What is the InChIKey of HRJFFYQTCPDBIU-UHFFFAOYSA-N?

The InChIKey is HRJFFYQTCPDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6NO2/c1-11-8-16-18(22(26,27)21(16,25)23(28,29)30)12(2)19(11)31-7-6-14(10-31)13-4-5-17(24)15(9-13)20(32)33-3/h4-10H,1-3H3.

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

HRJFFYQTCPDBIU-UHFFFAOYSA-N has a molecular weight of 487.83 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for HRJFFYQTCPDBIU-UHFFFAOYSA-N is sourced from PubChem (CID 134485054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 134485054 — identifiers, structure, computed properties (public domain)

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