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

C15H21F3N2O2 — CID 111454154

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(O)CC(C)CNC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-10(7-11(2)21)8-19-14(22)20-9-12-3-5-13(6-4-12)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22)
InChIKeyJFVLNFGGLXTEEJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.91
Rot. Bonds6

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

1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 111454154) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID111454154
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(O)CC(C)CNC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-10(7-11(2)21)8-19-14(22)20-9-12-3-5-13(6-4-12)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22)
InChIKeyJFVLNFGGLXTEEJ-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-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 111447585
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 94806328
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
N-(2-bromopropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114308761
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
1-benzyl-3-(2-hydroxypropyl)urea
CID 103604143

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 111454154) is 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CC(O)CC(C)CNC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is JFVLNFGGLXTEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10(7-11(2)21)8-19-14(22)20-9-12-3-5-13(6-4-12)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(4-hydroxy-2-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-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 111454154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).