1,1-diethyl-3-(5,5,5-trifluoropentyl)urea

C10H19F3N2O — CID 115756382

IUPAC1,1-diethyl-3-(5,5,5-trifluoropentyl)urea
SMILESCCN(CC)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-3-15(4-2)9(16)14-8-6-5-7-10(11,12)13/h3-8H2,1-2H3,(H,14,16)
InChIKeyAVHDAHBFZTXBIH-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.77
Rot. Bonds6

About 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea

1,1-diethyl-3-(5,5,5-trifluoropentyl)urea (PubChem CID 115756382) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(5,5,5-trifluoropentyl)urea
PubChem CID115756382
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1,1-diethyl-3-(5,5,5-trifluoropentyl)urea
SMILESCCN(CC)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-3-15(4-2)9(16)14-8-6-5-7-10(11,12)13/h3-8H2,1-2H3,(H,14,16)
InChIKeyAVHDAHBFZTXBIH-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea?
The IUPAC name of 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea (CID 115756382) is 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea.
What is the SMILES notation for 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea?
The canonical SMILES for 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea is CCN(CC)C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea?
The InChIKey is AVHDAHBFZTXBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-3-15(4-2)9(16)14-8-6-5-7-10(11,12)13/h3-8H2,1-2H3,(H,14,16).
What are the key properties of 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea?
1,1-diethyl-3-(5,5,5-trifluoropentyl)urea has a molecular weight of 240.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(5,5,5-trifluoropentyl)urea is sourced from PubChem (CID 115756382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).