3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

C15H20ClFN2O2 — CID 75379199

IUPAC3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCC(NC(=O)N(C)CC(O)C1CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2O2/c1-9(12-6-5-11(17)7-13(12)16)18-15(21)19(2)8-14(20)10-3-4-10/h5-7,9-10,14,20H,3-4,8H2,1-2H3,(H,18,21)
InChIKeyYWWTYLSHHWDXLM-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.95
Rot. Bonds5

About 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (PubChem CID 75379199) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
PubChem CID75379199
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCC(NC(=O)N(C)CC(O)C1CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2O2/c1-9(12-6-5-11(17)7-13(12)16)18-15(21)19(2)8-14(20)10-3-4-10/h5-7,9-10,14,20H,3-4,8H2,1-2H3,(H,18,21)
InChIKeyYWWTYLSHHWDXLM-UHFFFAOYSA-N
XLogP2.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (CID 75379199) is 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is CC(NC(=O)N(C)CC(O)C1CC1)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The InChIKey is YWWTYLSHHWDXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-9(12-6-5-11(17)7-13(12)16)18-15(21)19(2)8-14(20)10-3-4-10/h5-7,9-10,14,20H,3-4,8H2,1-2H3,(H,18,21).
What are the key properties of 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea has a molecular weight of 314.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 75379199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).