1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C14H22FN3O2 — CID 111507330

IUPAC1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1ccc(F)cc1
InChIInChI=1S/C14H22FN3O2/c1-10(19)8-14(2,3)9-16-13(20)18-17-12-6-4-11(15)5-7-12/h4-7,10,17,19H,8-9H2,1-3H3,(H2,16,18,20)
InChIKeyQHYGGOIRZPUNGE-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.25
Rot. Bonds6

About 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111507330) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111507330
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1ccc(F)cc1
InChIInChI=1S/C14H22FN3O2/c1-10(19)8-14(2,3)9-16-13(20)18-17-12-6-4-11(15)5-7-12/h4-7,10,17,19H,8-9H2,1-3H3,(H2,16,18,20)
InChIKeyQHYGGOIRZPUNGE-UHFFFAOYSA-N
XLogP2.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.25
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-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111507330) is 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NNc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is QHYGGOIRZPUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-10(19)8-14(2,3)9-16-13(20)18-17-12-6-4-11(15)5-7-12/h4-7,10,17,19H,8-9H2,1-3H3,(H2,16,18,20).
What are the key properties of 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 283.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111507330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).