3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea

C10H13FN2O — CID 143498394

IUPAC3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1=CCC=C(F)C=C1
InChIInChI=1S/C10H13FN2O/c1-13(2)10(14)12-9-5-3-4-8(11)6-7-9/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyJGCVSHCQNLFWAC-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.95
Rot. Bonds1

About 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea

3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea (PubChem CID 143498394) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea
PubChem CID143498394
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1=CCC=C(F)C=C1
InChIInChI=1S/C10H13FN2O/c1-13(2)10(14)12-9-5-3-4-8(11)6-7-9/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyJGCVSHCQNLFWAC-UHFFFAOYSA-N
XLogP1.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea?
The IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea (CID 143498394) is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea is CN(C)C(=O)NC1=CCC=C(F)C=C1.
What is the InChIKey of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea?
The InChIKey is JGCVSHCQNLFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-13(2)10(14)12-9-5-3-4-8(11)6-7-9/h4-7H,3H2,1-2H3,(H,12,14).
What are the key properties of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea?
3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea has a molecular weight of 196.22 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1,1-dimethylurea is sourced from PubChem (CID 143498394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).