1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea

C12H18ClF5N2O — CID 88730005

IUPAC1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea
SMILESCC(Cl)NC(=O)NC(C1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18ClF5N2O/c1-7(13)19-10(21)20-9(8-5-3-2-4-6-8)11(14,15)12(16,17)18/h7-9H,2-6H2,1H3,(H2,19,20,21)
InChIKeyNXLPULZQMJTUPX-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.02
Rot. Bonds4

About 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea

1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea (PubChem CID 88730005) has the molecular formula C12H18ClF5N2O and a molecular weight of 336.73 g/mol. Its IUPAC name is 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea.

Molecular Properties

Compound Name1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea
PubChem CID88730005
Molecular FormulaC12H18ClF5N2O
Molecular Weight336.73 g/mol
Exact Mass336.10
IUPAC Name1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea
SMILESCC(Cl)NC(=O)NC(C1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18ClF5N2O/c1-7(13)19-10(21)20-9(8-5-3-2-4-6-8)11(14,15)12(16,17)18/h7-9H,2-6H2,1H3,(H2,19,20,21)
InChIKeyNXLPULZQMJTUPX-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea?
The IUPAC name of 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea (CID 88730005) is 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea.
What is the SMILES notation for 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea?
The canonical SMILES for 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea is CC(Cl)NC(=O)NC(C1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea?
The InChIKey is NXLPULZQMJTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF5N2O/c1-7(13)19-10(21)20-9(8-5-3-2-4-6-8)11(14,15)12(16,17)18/h7-9H,2-6H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea?
1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea has a molecular weight of 336.73 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea is sourced from PubChem (CID 88730005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).