1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea

C13H17F3N2O2 — CID 66106705

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CCO)CNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-9(6-7-19)8-17-12(20)18-11-5-3-2-4-10(11)13(14,15)16/h2-5,9,19H,6-8H2,1H3,(H2,17,18,20)
InChIKeyVENAKWMFITZVCA-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 66106705) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID66106705
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CCO)CNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-9(6-7-19)8-17-12(20)18-11-5-3-2-4-10(11)13(14,15)16/h2-5,9,19H,6-8H2,1H3,(H2,17,18,20)
InChIKeyVENAKWMFITZVCA-UHFFFAOYSA-N
XLogP2.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 47090134
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-(4-hydroxy-2-methylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111474002
N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 111490979
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
1-[2,2-bis(furan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 131702607
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111119324
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 66106705) is 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea is CC(CCO)CNC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VENAKWMFITZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-9(6-7-19)8-17-12(20)18-11-5-3-2-4-10(11)13(14,15)16/h2-5,9,19H,6-8H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 290.28 g/mol, XLogP of 2.85, 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-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66106705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).