1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea

C₁₇H₂₄ClFN₂O₂ — CID 111122934

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 111122934) has the molecular formula C₁₇H₂₄ClFN₂O₂ and a molecular weight of 342.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
• PubChem CID: 111122934
• Molecular Formula: C₁₇H₂₄ClFN₂O₂
• Molecular Weight: 342.84 g/mol
• Exact Mass: 342.15
• IUPAC Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
• SMILES: CC(C)(CNC(=O)NC1CCC(O)CC1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C17H24ClFN2O2/c1-17(2,14-8-3-11(19)9-15(14)18)10-20-16(23)21-12-4-6-13(22)7-5-12/h3,8-9,12-13,22H,4-7,10H2,1-2H3,(H2,20,21,23)
• InChIKey: MMQXPUHFSFPETJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.84
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea (CID 111122934) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea.

What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?

The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea is CC(C)(CNC(=O)NC1CCC(O)CC1)c1ccc(F)cc1Cl.

What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?

The InChIKey is MMQXPUHFSFPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,14-8-3-11(19)9-15(14)18)10-20-16(23)21-12-4-6-13(22)7-5-12/h3,8-9,12-13,22H,4-7,10H2,1-2H3,(H2,20,21,23).

What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 342.84 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 111122934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111122934 — identifiers, structure, computed properties (public domain)

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