1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea

C8H8ClFN2O2 — CID 126554696

IUPAC1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(O)c(Cl)cc1F
InChIInChI=1S/C8H8ClFN2O2/c1-11-8(14)12-6-3-7(13)4(9)2-5(6)10/h2-3,13H,1H3,(H2,11,12,14)
InChIKeyXGYBVYCBDJEFOD-UHFFFAOYSA-N
MW218.61 g/mol
LogP1.94
Rot. Bonds1

About 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea

1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea (PubChem CID 126554696) has the molecular formula C8H8ClFN2O2 and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
PubChem CID126554696
Molecular FormulaC8H8ClFN2O2
Molecular Weight218.61 g/mol
Exact Mass218.03
IUPAC Name1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(O)c(Cl)cc1F
InChIInChI=1S/C8H8ClFN2O2/c1-11-8(14)12-6-3-7(13)4(9)2-5(6)10/h2-3,13H,1H3,(H2,11,12,14)
InChIKeyXGYBVYCBDJEFOD-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea?
The IUPAC name of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea (CID 126554696) is 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea is CNC(=O)Nc1cc(O)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea?
The InChIKey is XGYBVYCBDJEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O2/c1-11-8(14)12-6-3-7(13)4(9)2-5(6)10/h2-3,13H,1H3,(H2,11,12,14).
What are the key properties of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea?
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea has a molecular weight of 218.61 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea is sourced from PubChem (CID 126554696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).