1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea

C9H10F2N2O — CID 143389096

IUPAC1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1=C(F)CC=C(F)C=C1
InChIInChI=1S/C9H10F2N2O/c1-12-9(14)13-8-5-3-6(10)2-4-7(8)11/h2-3,5H,4H2,1H3,(H2,12,13,14)
InChIKeyRRSKPAKNWLAZKP-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.91
Rot. Bonds1

About 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea

1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea (PubChem CID 143389096) has the molecular formula C9H10F2N2O and a molecular weight of 200.19 g/mol. Its IUPAC name is 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea.

Molecular Properties

Compound Name1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea
PubChem CID143389096
Molecular FormulaC9H10F2N2O
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1=C(F)CC=C(F)C=C1
InChIInChI=1S/C9H10F2N2O/c1-12-9(14)13-8-5-3-6(10)2-4-7(8)11/h2-3,5H,4H2,1H3,(H2,12,13,14)
InChIKeyRRSKPAKNWLAZKP-UHFFFAOYSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The IUPAC name of 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea (CID 143389096) is 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea.
What is the SMILES notation for 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The canonical SMILES for 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea is CNC(=O)NC1=C(F)CC=C(F)C=C1.
What is the InChIKey of 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The InChIKey is RRSKPAKNWLAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O/c1-12-9(14)13-8-5-3-6(10)2-4-7(8)11/h2-3,5H,4H2,1H3,(H2,12,13,14).
What are the key properties of 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea?
1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea has a molecular weight of 200.19 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorocyclohepta-1,4,6-trien-1-yl)-3-methylurea is sourced from PubChem (CID 143389096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).