1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

C13H15F3N2O2 — CID 64994242

IUPAC1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(=O)C(C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-3-11(19)8(2)17-12(20)18-10-6-4-9(5-7-10)13(14,15)16/h4-8H,3H2,1-2H3,(H2,17,18,20)
InChIKeyWNFYHLPMMSCNBV-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.19
Rot. Bonds4

About 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 64994242) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID64994242
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(=O)C(C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-3-11(19)8(2)17-12(20)18-10-6-4-9(5-7-10)13(14,15)16/h4-8H,3H2,1-2H3,(H2,17,18,20)
InChIKeyWNFYHLPMMSCNBV-UHFFFAOYSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
N'-butan-2-yl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998922
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 64994242) is 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is CCC(=O)C(C)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WNFYHLPMMSCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-3-11(19)8(2)17-12(20)18-10-6-4-9(5-7-10)13(14,15)16/h4-8H,3H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 288.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 64994242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).