1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea

C12H16FN3O2 — CID 17269898

IUPAC1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
SMILESCC(C)(C)C(=O)NNC(=O)Nc1ccccc1F
InChIInChI=1S/C12H16FN3O2/c1-12(2,3)10(17)15-16-11(18)14-9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyOJHMTEYZNNSSJD-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.02
Rot. Bonds1

About 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea

1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea (PubChem CID 17269898) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
PubChem CID17269898
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
SMILESCC(C)(C)C(=O)NNC(=O)Nc1ccccc1F
InChIInChI=1S/C12H16FN3O2/c1-12(2,3)10(17)15-16-11(18)14-9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyOJHMTEYZNNSSJD-UHFFFAOYSA-N
XLogP2.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-(2,2,4,4-tetrafluoro-3-methylpentan-3-yl)urea
CID 71046474
1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea
CID 131990795
N-[4-[[1-(2-fluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 18280724
N'-(2-fluorophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967144
1-(4-bromo-2,5-difluorophenyl)-3-(2-fluorophenyl)urea
CID 107612572
1-(2-fluorophenyl)-3-[(4-phenylbenzoyl)amino]urea
CID 24819044
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(2-fluorophenyl)hexanediamide
CID 4123319
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
N-(2-bromo-4-methylphenyl)-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968743
1-ethenyl-3-(2-fluorophenyl)urea
CID 108909167

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea (CID 17269898) is 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea is CC(C)(C)C(=O)NNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea?
The InChIKey is OJHMTEYZNNSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2,3)10(17)15-16-11(18)14-9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea?
1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea has a molecular weight of 253.28 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 17269898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).