1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

C15H21F3N2O2 — CID 111566330

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)NCC(C)(C)CCO
InChIInChI=1S/C15H21F3N2O2/c1-10-4-5-11(15(16,17)18)8-12(10)20-13(22)19-9-14(2,3)6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyRNMCDXCOOGPJHJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 111566330) 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-methyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
PubChem CID111566330
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)NCC(C)(C)CCO
InChIInChI=1S/C15H21F3N2O2/c1-10-4-5-11(15(16,17)18)8-12(10)20-13(22)19-9-14(2,3)6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyRNMCDXCOOGPJHJ-UHFFFAOYSA-N
XLogP3.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111474249
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-[(2-amino-6-methyl-4-pyridinyl)methyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 154846523
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(2,5-dimethylphenyl)acetamide
CID 109007403

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (CID 111566330) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is Cc1ccc(C(F)(F)F)cc1NC(=O)NCC(C)(C)CCO.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is RNMCDXCOOGPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10-4-5-11(15(16,17)18)8-12(10)20-13(22)19-9-14(2,3)6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 318.34 g/mol, XLogP of 3.54, 5 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-methyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 111566330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).