1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

C15H21F3N2O2 — CID 111475443

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,7-8-21)10-19-13(22)20-12-6-4-3-5-11(12)9-15(16,17)18/h3-6,21H,7-10H2,1-2H3,(H2,19,20,22)
InChIKeyKQUPCCUYWPGNSQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.32
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 111475443) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID111475443
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,7-8-21)10-19-13(22)20-12-6-4-3-5-11(12)9-15(16,17)18/h3-6,21H,7-10H2,1-2H3,(H2,19,20,22)
InChIKeyKQUPCCUYWPGNSQ-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111473999
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
N-(4-hydroxy-2,2-dimethylbutyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 111491182
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236
1-(2-propylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583957
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475455
2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid
CID 122086584
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2-hydroxyphenyl)acetamide
CID 103772553

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (CID 111475443) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is CC(C)(CCO)CNC(=O)Nc1ccccc1CC(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is KQUPCCUYWPGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-14(2,7-8-21)10-19-13(22)20-12-6-4-3-5-11(12)9-15(16,17)18/h3-6,21H,7-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 318.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 111475443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).