3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea

C15H20ClFN2O3 — CID 74242282

IUPAC3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea
SMILESCN(CC1(CO)CCOCC1)C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H20ClFN2O3/c1-19(9-15(10-20)2-4-22-5-3-15)14(21)18-13-7-11(16)6-12(17)8-13/h6-8,20H,2-5,9-10H2,1H3,(H,18,21)
InChIKeyGYWNMVMOENJXFJ-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.73
Rot. Bonds4

About 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea

3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea (PubChem CID 74242282) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea
PubChem CID74242282
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea
SMILESCN(CC1(CO)CCOCC1)C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H20ClFN2O3/c1-19(9-15(10-20)2-4-22-5-3-15)14(21)18-13-7-11(16)6-12(17)8-13/h6-8,20H,2-5,9-10H2,1H3,(H,18,21)
InChIKeyGYWNMVMOENJXFJ-UHFFFAOYSA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea (CID 74242282) is 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea is CN(CC1(CO)CCOCC1)C(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea?
The InChIKey is GYWNMVMOENJXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-19(9-15(10-20)2-4-22-5-3-15)14(21)18-13-7-11(16)6-12(17)8-13/h6-8,20H,2-5,9-10H2,1H3,(H,18,21).
What are the key properties of 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea?
3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea has a molecular weight of 330.79 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 74242282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).