1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea

C11H17F3N2O — CID 166979521

IUPAC1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea
SMILESC/C=C(\C=C(/C)C(F)(F)F)NC(=O)NC(C)C
InChIInChI=1S/C11H17F3N2O/c1-5-9(6-8(4)11(12,13)14)16-10(17)15-7(2)3/h5-7H,1-4H3,(H2,15,16,17)/b8-6+,9-5+
InChIKeyGXBATNTUQJTJLE-RFSWUZDDSA-N
MW250.26 g/mol
LogP3.11
Rot. Bonds3

About 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea

1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea (PubChem CID 166979521) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea
PubChem CID166979521
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea
SMILESC/C=C(\C=C(/C)C(F)(F)F)NC(=O)NC(C)C
InChIInChI=1S/C11H17F3N2O/c1-5-9(6-8(4)11(12,13)14)16-10(17)15-7(2)3/h5-7H,1-4H3,(H2,15,16,17)/b8-6+,9-5+
InChIKeyGXBATNTUQJTJLE-RFSWUZDDSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea?
The IUPAC name of 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea (CID 166979521) is 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea?
The canonical SMILES for 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea is C/C=C(\C=C(/C)C(F)(F)F)NC(=O)NC(C)C.
What is the InChIKey of 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea?
The InChIKey is GXBATNTUQJTJLE-RFSWUZDDSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-5-9(6-8(4)11(12,13)14)16-10(17)15-7(2)3/h5-7H,1-4H3,(H2,15,16,17)/b8-6+,9-5+.
What are the key properties of 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea?
1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea has a molecular weight of 250.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]urea is sourced from PubChem (CID 166979521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).