1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea

C9H16ClF3N2O — CID 54561152

IUPAC1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea
SMILESCC(C)CC(NC(=O)NCCCl)C(F)(F)F
InChIInChI=1S/C9H16ClF3N2O/c1-6(2)5-7(9(11,12)13)15-8(16)14-4-3-10/h6-7H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyZQQAWZNRTQOPGT-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.50
Rot. Bonds5

About 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea

1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea (PubChem CID 54561152) has the molecular formula C9H16ClF3N2O and a molecular weight of 260.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea
PubChem CID54561152
Molecular FormulaC9H16ClF3N2O
Molecular Weight260.69 g/mol
Exact Mass260.09
IUPAC Name1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea
SMILESCC(C)CC(NC(=O)NCCCl)C(F)(F)F
InChIInChI=1S/C9H16ClF3N2O/c1-6(2)5-7(9(11,12)13)15-8(16)14-4-3-10/h6-7H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyZQQAWZNRTQOPGT-UHFFFAOYSA-N
XLogP2.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea (CID 54561152) is 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea is CC(C)CC(NC(=O)NCCCl)C(F)(F)F.
What is the InChIKey of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea?
The InChIKey is ZQQAWZNRTQOPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3N2O/c1-6(2)5-7(9(11,12)13)15-8(16)14-4-3-10/h6-7H,3-5H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea?
1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea has a molecular weight of 260.69 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea is sourced from PubChem (CID 54561152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).