3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea

C12H17FN2O2 — CID 71989219

IUPAC3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCC(O)CCN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H17FN2O2/c1-9(16)6-7-15(2)12(17)14-11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyVRGIHIQLSMLRMZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.06
Rot. Bonds4

About 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea

3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 71989219) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID71989219
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCC(O)CCN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H17FN2O2/c1-9(16)6-7-15(2)12(17)14-11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyVRGIHIQLSMLRMZ-UHFFFAOYSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea (CID 71989219) is 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea is CC(O)CCN(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is VRGIHIQLSMLRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-9(16)6-7-15(2)12(17)14-11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea?
3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 240.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 71989219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).