1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C19H22F6N2O — CID 4118824

IUPAC1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)CC1CC=CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H22F6N2O/c1-17(18(20,21)22,19(23,24)25)26-16(28)27(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-6,8-9,15H,7,10-13H2,1H3,(H,26,28)
InChIKeyNMFBGXVIZXQAMV-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.44
Rot. Bonds5

About 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 4118824) has the molecular formula C19H22F6N2O and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID4118824
Molecular FormulaC19H22F6N2O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)CC1CC=CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H22F6N2O/c1-17(18(20,21)22,19(23,24)25)26-16(28)27(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-6,8-9,15H,7,10-13H2,1H3,(H,26,28)
InChIKeyNMFBGXVIZXQAMV-UHFFFAOYSA-N
XLogP5.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea 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-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 4118824) is 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CC(NC(=O)N(Cc1ccccc1)CC1CC=CCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is NMFBGXVIZXQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O/c1-17(18(20,21)22,19(23,24)25)26-16(28)27(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-6,8-9,15H,7,10-13H2,1H3,(H,26,28).
What are the key properties of 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 408.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(cyclohex-3-en-1-ylmethyl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 4118824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).