1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

C12H15F3N2O4 — CID 107847635

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(CO)(CO)CO
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-1-3-9(4-2-8)16-10(21)17-11(5-18,6-19)7-20/h1-4,18-20H,5-7H2,(H2,16,17,21)
InChIKeyIEDNSZCMIWRJPR-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.54
Rot. Bonds5

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

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 107847635) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID107847635
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(CO)(CO)CO
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-1-3-9(4-2-8)16-10(21)17-11(5-18,6-19)7-20/h1-4,18-20H,5-7H2,(H2,16,17,21)
InChIKeyIEDNSZCMIWRJPR-UHFFFAOYSA-N
XLogP0.54
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 88569200
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
1-ethenyl-3-[4-(trifluoromethyl)phenyl]urea
CID 108909328
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea
CID 3069553
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 107847635) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC(CO)(CO)CO.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IEDNSZCMIWRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)8-1-3-9(4-2-8)16-10(21)17-11(5-18,6-19)7-20/h1-4,18-20H,5-7H2,(H2,16,17,21).
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 308.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 107847635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).