1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea

C13H17F4N3O2 — CID 109390125

IUPAC1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4N3O2/c1-8(3-2-6-21)18-12(22)20-19-11-7-9(13(15,16)17)4-5-10(11)14/h4-5,7-8,19,21H,2-3,6H2,1H3,(H2,18,20,22)
InChIKeyDZBLLPPUVPQAQV-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea

1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea (PubChem CID 109390125) has the molecular formula C13H17F4N3O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea
PubChem CID109390125
Molecular FormulaC13H17F4N3O2
Molecular Weight323.29 g/mol
Exact Mass323.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4N3O2/c1-8(3-2-6-21)18-12(22)20-19-11-7-9(13(15,16)17)4-5-10(11)14/h4-5,7-8,19,21H,2-3,6H2,1H3,(H2,18,20,22)
InChIKeyDZBLLPPUVPQAQV-UHFFFAOYSA-N
XLogP2.63
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea (CID 109390125) is 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea is CC(CCCO)NC(=O)NNc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea?
The InChIKey is DZBLLPPUVPQAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O2/c1-8(3-2-6-21)18-12(22)20-19-11-7-9(13(15,16)17)4-5-10(11)14/h4-5,7-8,19,21H,2-3,6H2,1H3,(H2,18,20,22).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea?
1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea has a molecular weight of 323.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea is sourced from PubChem (CID 109390125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).