1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C15H21F3N2O2 — CID 110024785

IUPAC1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCCC(C)C(O)CNC(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H21F3N2O2/c1-3-9(2)13(21)8-20-15(22)19-5-4-10-6-11(16)14(18)12(17)7-10/h6-7,9,13,21H,3-5,8H2,1-2H3,(H2,19,20,22)
InChIKeyKXYRDKHUAIWMJN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.35
Rot. Bonds7

About 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 110024785) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID110024785
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCCC(C)C(O)CNC(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H21F3N2O2/c1-3-9(2)13(21)8-20-15(22)19-5-4-10-6-11(16)14(18)12(17)7-10/h6-7,9,13,21H,3-5,8H2,1-2H3,(H2,19,20,22)
InChIKeyKXYRDKHUAIWMJN-UHFFFAOYSA-N
XLogP2.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338565
1-(2-hydroxy-3-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 111337933
1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024736
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338195
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
N'-(4-chloro-3-fluorophenyl)-N-(2-hydroxy-3-methylpentyl)oxamide
CID 111121499
N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
CID 110026638
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186
1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
CID 166986653
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 110024785) is 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is CCC(C)C(O)CNC(=O)NCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is KXYRDKHUAIWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-3-9(2)13(21)8-20-15(22)19-5-4-10-6-11(16)14(18)12(17)7-10/h6-7,9,13,21H,3-5,8H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.35, 7 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-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 110024785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).