1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2O — CID 115640624

IUPAC1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea
SMILESC=CCCCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-4-5-6-14(2)8(15)13-7-9(10,11)12/h3H,1,4-7H2,2H3,(H,13,15)
InChIKeyDJGSTDLPDDVXKB-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.16
Rot. Bonds5

About 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115640624) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115640624
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea
SMILESC=CCCCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-4-5-6-14(2)8(15)13-7-9(10,11)12/h3H,1,4-7H2,2H3,(H,13,15)
InChIKeyDJGSTDLPDDVXKB-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea (CID 115640624) is 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea is C=CCCCN(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DJGSTDLPDDVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-3-4-5-6-14(2)8(15)13-7-9(10,11)12/h3H,1,4-7H2,2H3,(H,13,15).
What are the key properties of 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 224.23 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pent-4-enyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115640624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).