1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea

C13H17F3N2O2 — CID 111472896

IUPAC1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2/c1-7(2)10(19)5-6-17-13(20)18-9-4-3-8(14)11(15)12(9)16/h3-4,7,10,19H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyJIFJNZKJXRHPCE-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.63
Rot. Bonds5

About 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea

1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 111472896) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID111472896
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2/c1-7(2)10(19)5-6-17-13(20)18-9-4-3-8(14)11(15)12(9)16/h3-4,7,10,19H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyJIFJNZKJXRHPCE-UHFFFAOYSA-N
XLogP2.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.63
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-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
1-(2,5-difluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336755
1-[2-(2-hydroxyethoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892530
N'-(5-chloro-2-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)oxamide
CID 111490767
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854
1-[1-(2-fluorophenyl)propan-2-yl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505163
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
2,3,4,5-tetrafluoro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111460606
1-N-(3-methylbutyl)-1-N'-(2,3,4-trifluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108979741

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea (CID 111472896) is 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea is CC(C)C(O)CCNC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is JIFJNZKJXRHPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7(2)10(19)5-6-17-13(20)18-9-4-3-8(14)11(15)12(9)16/h3-4,7,10,19H,5-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea?
1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 290.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 111472896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).