3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

C14H20ClFN2O2 — CID 84586736

IUPAC3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,20)9-18(3)13(19)17-7-6-10-4-5-11(16)8-12(10)15/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyWAOFJBZGHWKZRC-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.43
Rot. Bonds5

About 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (PubChem CID 84586736) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
PubChem CID84586736
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,20)9-18(3)13(19)17-7-6-10-4-5-11(16)8-12(10)15/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyWAOFJBZGHWKZRC-UHFFFAOYSA-N
XLogP2.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (CID 84586736) is 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is CN(CC(C)(C)O)C(=O)NCCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The InChIKey is WAOFJBZGHWKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-14(2,20)9-18(3)13(19)17-7-6-10-4-5-11(16)8-12(10)15/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea has a molecular weight of 302.78 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 84586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).