2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid

C18H9Cl3F5NO3 — CID 140860309

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid (PubChem CID 140860309) has the molecular formula C18H9Cl3F5NO3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid
• PubChem CID: 140860309
• Molecular Formula: C18H9Cl3F5NO3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 486.96
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid
• SMILES: O=C(O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl
• InChI: InChI=1S/C18H9Cl3F5NO3/c19-9-5-11(23)12(4-7(9)16(29)30)27-15(28)14-13(17(14,20)21)6-1-2-10(22)8(3-6)18(24,25)26/h1-5,13-14H,(H,27,28)(H,29,30)/t13-,14+/m0/s1
• InChIKey: WVHMOJMSLMIJIV-UONOGXRCSA-N
• XLogP: 5.86
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid (CID 140860309) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid is O=C(O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid?

The InChIKey is WVHMOJMSLMIJIV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H9Cl3F5NO3/c19-9-5-11(23)12(4-7(9)16(29)30)27-15(28)14-13(17(14,20)21)6-1-2-10(22)8(3-6)18(24,25)26/h1-5,13-14H,(H,27,28)(H,29,30)/t13-,14+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 488.62 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 140860309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).