1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea

C13H18ClFN2O3 — CID 75435578

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O3/c1-8(2)7-20-17-13(19)16-6-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19)
InChIKeyGWPNWIXRVMRQPA-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea (PubChem CID 75435578) has the molecular formula C13H18ClFN2O3 and a molecular weight of 304.75 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea
PubChem CID75435578
Molecular FormulaC13H18ClFN2O3
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O3/c1-8(2)7-20-17-13(19)16-6-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19)
InChIKeyGWPNWIXRVMRQPA-UHFFFAOYSA-N
XLogP2.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea (CID 75435578) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea is CC(C)CONC(=O)NCC(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea?
The InChIKey is GWPNWIXRVMRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3/c1-8(2)7-20-17-13(19)16-6-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea has a molecular weight of 304.75 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropoxy)urea is sourced from PubChem (CID 75435578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).