1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea

C13H20FN3O — CID 106141258

IUPAC1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
SMILESCC(C)(CCN)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H20FN3O/c1-13(2,7-8-15)9-16-12(18)17-11-6-4-3-5-10(11)14/h3-6H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyFZUCTRPRMQKSDH-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea

1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea (PubChem CID 106141258) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
PubChem CID106141258
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
SMILESCC(C)(CCN)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H20FN3O/c1-13(2,7-8-15)9-16-12(18)17-11-6-4-3-5-10(11)14/h3-6H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyFZUCTRPRMQKSDH-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984547
1-(5-amino-2,2-dimethylpentyl)-3-phenylurea
CID 114149047
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
1-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
CID 17269898
1-(2-fluorophenyl)-3-(2,2,4,4-tetrafluoro-3-methylpentan-3-yl)urea
CID 71046474
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-methylurea
CID 79652509
1-N-(2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 73013426
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765
2-[(2-ethylphenyl)carbamoylamino]-N-(2-fluorophenyl)acetamide
CID 772197

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea (CID 106141258) is 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea is CC(C)(CCN)CNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea?
The InChIKey is FZUCTRPRMQKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-13(2,7-8-15)9-16-12(18)17-11-6-4-3-5-10(11)14/h3-6H,7-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea?
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea has a molecular weight of 253.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 106141258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).