1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea

C12H14ClF3N2O — CID 57218547

IUPAC1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea
SMILESCC(NC(=O)NCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-11(12(14,15)16,9-5-3-2-4-6-9)18-10(19)17-8-7-13/h2-6H,7-8H2,1H3,(H2,17,18,19)
InChIKeyXQUBJNZKKBYKDH-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.00
Rot. Bonds4

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

1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea (PubChem CID 57218547) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea
PubChem CID57218547
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea
SMILESCC(NC(=O)NCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-11(12(14,15)16,9-5-3-2-4-6-9)18-10(19)17-8-7-13/h2-6H,7-8H2,1H3,(H2,17,18,19)
InChIKeyXQUBJNZKKBYKDH-UHFFFAOYSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
4-acetyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)piperazine-1-carboxamide
CID 138053774
1-(1-hydroxy-2-phenylpropan-2-yl)-3-propylurea
CID 115635344
1-ethyl-3-(2-phenylpropan-2-yl)urea
CID 110490506
1-(1-hydroxy-2-phenylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115619743
[(2R)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 161189926
(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
CID 129057530
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2-phenylethyl)urea
CID 113216277
2-(2-ethoxyethylcarbamoylamino)-2-phenylpropanoic acid
CID 43457126
2-(2,2-dimethylbutylcarbamoylamino)-2-phenylpropanoic acid
CID 103463206
1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
CID 10041094
methyl 2-(2-phenylpropan-2-ylcarbamoylamino)acetate
CID 110490508

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea (CID 57218547) is 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea is CC(NC(=O)NCCCl)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea?
The InChIKey is XQUBJNZKKBYKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-11(12(14,15)16,9-5-3-2-4-6-9)18-10(19)17-8-7-13/h2-6H,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea?
1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea has a molecular weight of 294.70 g/mol, XLogP of 3.00, 4 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-2-phenylpropan-2-yl)urea is sourced from PubChem (CID 57218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).