1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea

C14H19F3N2O3 — CID 154744208

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C(F)(F)F)ccc1CNC(=O)NC(C)(CO)CO
InChIInChI=1S/C14H19F3N2O3/c1-9-5-11(14(15,16)17)4-3-10(9)6-18-12(22)19-13(2,7-20)8-21/h3-5,20-21H,6-8H2,1-2H3,(H2,18,19,22)
InChIKeyTWRSQDJSPZZRCJ-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.56
Rot. Bonds5

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 154744208) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID154744208
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C(F)(F)F)ccc1CNC(=O)NC(C)(CO)CO
InChIInChI=1S/C14H19F3N2O3/c1-9-5-11(14(15,16)17)4-3-10(9)6-18-12(22)19-13(2,7-20)8-21/h3-5,20-21H,6-8H2,1-2H3,(H2,18,19,22)
InChIKeyTWRSQDJSPZZRCJ-UHFFFAOYSA-N
XLogP1.56
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
(2R)-2-methylsulfonyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829225
2-(4-bromo-2-methylphenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
CID 86798561
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 99829147
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
N-[(4-tert-butyl-2-methylphenyl)methyl]-4-hydroxybutanamide
CID 115163000

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea (CID 154744208) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea is Cc1cc(C(F)(F)F)ccc1CNC(=O)NC(C)(CO)CO.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is TWRSQDJSPZZRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-9-5-11(14(15,16)17)4-3-10(9)6-18-12(22)19-13(2,7-20)8-21/h3-5,20-21H,6-8H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 320.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 154744208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).