1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea

C10H9F2N3O — CID 134267306

IUPAC1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
SMILESCNC(=O)Nc1c(C#N)cc(F)c(F)c1C
InChIInChI=1S/C10H9F2N3O/c1-5-8(12)7(11)3-6(4-13)9(5)15-10(16)14-2/h3H,1-2H3,(H2,14,15,16)
InChIKeyKGEPMWKHBCYSLR-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.90
Rot. Bonds1

About 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea

1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea (PubChem CID 134267306) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
PubChem CID134267306
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
SMILESCNC(=O)Nc1c(C#N)cc(F)c(F)c1C
InChIInChI=1S/C10H9F2N3O/c1-5-8(12)7(11)3-6(4-13)9(5)15-10(16)14-2/h3H,1-2H3,(H2,14,15,16)
InChIKeyKGEPMWKHBCYSLR-UHFFFAOYSA-N
XLogP1.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea?
The IUPAC name of 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea (CID 134267306) is 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea.
What is the SMILES notation for 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea?
The canonical SMILES for 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea is CNC(=O)Nc1c(C#N)cc(F)c(F)c1C.
What is the InChIKey of 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea?
The InChIKey is KGEPMWKHBCYSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c1-5-8(12)7(11)3-6(4-13)9(5)15-10(16)14-2/h3H,1-2H3,(H2,14,15,16).
What are the key properties of 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea?
1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea has a molecular weight of 225.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea is sourced from PubChem (CID 134267306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).