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

C13H17F3N2O2 — CID 115645016

IUPAC1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)C(O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-8(2)11(19)7-17-12(20)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,8,11,19H,7H2,1-2H3,(H2,17,18,20)
InChIKeyZLMVDGINWSMGHU-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.84
Rot. Bonds4

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

1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 115645016) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID115645016
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)C(O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-8(2)11(19)7-17-12(20)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,8,11,19H,7H2,1-2H3,(H2,17,18,20)
InChIKeyZLMVDGINWSMGHU-UHFFFAOYSA-N
XLogP2.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
1-[2-(3-fluorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73168484
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[2-methoxy-2-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90623654
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90624044
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 115645016) is 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)C(O)CNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZLMVDGINWSMGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8(2)11(19)7-17-12(20)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,8,11,19H,7H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 290.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115645016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).