1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea

C13H24F3N2O4P — CID 7689863

IUPAC1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea
SMILESCCOP(=O)(OCC)[C@H](NC(=O)NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N2O4P/c1-3-21-23(20,22-4-2)11(13(14,15)16)18-12(19)17-10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyRBUYSMZSSMHTCJ-NSHDSACASA-N
MW360.31 g/mol
LogP3.77
Rot. Bonds7

About 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea

1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea (PubChem CID 7689863) has the molecular formula C13H24F3N2O4P and a molecular weight of 360.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea
PubChem CID7689863
Molecular FormulaC13H24F3N2O4P
Molecular Weight360.31 g/mol
Exact Mass360.14
IUPAC Name1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea
SMILESCCOP(=O)(OCC)[C@H](NC(=O)NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N2O4P/c1-3-21-23(20,22-4-2)11(13(14,15)16)18-12(19)17-10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyRBUYSMZSSMHTCJ-NSHDSACASA-N
XLogP3.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea (CID 7689863) is 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea is CCOP(=O)(OCC)[C@H](NC(=O)NC1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea?
The InChIKey is RBUYSMZSSMHTCJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H24F3N2O4P/c1-3-21-23(20,22-4-2)11(13(14,15)16)18-12(19)17-10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea?
1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea has a molecular weight of 360.31 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea is sourced from PubChem (CID 7689863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).