1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C20H19BClF5N2O3 — CID 59232193

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 59232193) has the molecular formula C20H19BClF5N2O3 and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• PubChem CID: 59232193
• Molecular Formula: C20H19BClF5N2O3
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.11
• IUPAC Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• SMILES: CC1(C)OB(c2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2F)OC1(C)C
• InChI: InChI=1S/C20H19BClF5N2O3/c1-18(2)19(3,4)32-21(31-18)11-8-14(24)16(9-13(11)23)29-17(30)28-15-7-10(20(25,26)27)5-6-12(15)22/h5-9H,1-4H3,(H2,28,29,30)
• InChIKey: MWENRTRDZDSLII-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 59232193) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2F)OC1(C)C.

What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The InChIKey is MWENRTRDZDSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BClF5N2O3/c1-18(2)19(3,4)32-21(31-18)11-8-14(24)16(9-13(11)23)29-17(30)28-15-7-10(20(25,26)27)5-6-12(15)22/h5-9H,1-4H3,(H2,28,29,30).

What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 476.64 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 59232193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).