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

C15H21F3N2O2 — CID 111337894

IUPAC1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(C)C(O)CNC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-3-10(2)13(21)9-20-14(22)19-8-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13,21H,3,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyRHLWMWUZCWAMDK-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.91
Rot. Bonds6

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

1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 111337894) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID111337894
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(C)C(O)CNC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-3-10(2)13(21)9-20-14(22)19-8-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13,21H,3,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyRHLWMWUZCWAMDK-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 94806328
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
CID 68747960
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338195
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 111337894) is 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CCC(C)C(O)CNC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is RHLWMWUZCWAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-3-10(2)13(21)9-20-14(22)19-8-11-4-6-12(7-5-11)15(16,17)18/h4-7,10,13,21H,3,8-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 111337894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).