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

C14H19F3N2O3 — CID 111431252

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)C(O)CNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)11(20)8-18-12(21)19-9-6-4-5-7-10(9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21)
InChIKeySJMKAZCSLTZJEC-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.11
Rot. Bonds4

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

1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 111431252) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID111431252
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)C(O)CNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)11(20)8-18-12(21)19-9-6-4-5-7-10(9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21)
InChIKeySJMKAZCSLTZJEC-UHFFFAOYSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-3,3-dimethylbutyl)-3-(2-methylphenyl)urea
CID 111430906
1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52531269
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1,1,1-trifluoro-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 22675955
1-[2-(ethoxymethyl)phenyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111431488
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-methoxyphenyl)urea
CID 90523642
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea (CID 111431252) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea is CC(C)(C)C(O)CNC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is SJMKAZCSLTZJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-13(2,3)11(20)8-18-12(21)19-9-6-4-5-7-10(9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 320.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 111431252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).