1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea

C6H11F2N3O — CID 130847628

IUPAC1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea
SMILESNNC(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C6H11F2N3O/c7-6(8)1-4(2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12)
InChIKeyJCLQBRSIMAARMW-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.20
Rot. Bonds2

About 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea

1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea (PubChem CID 130847628) has the molecular formula C6H11F2N3O and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea
PubChem CID130847628
Molecular FormulaC6H11F2N3O
Molecular Weight179.17 g/mol
Exact Mass179.09
IUPAC Name1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea
SMILESNNC(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C6H11F2N3O/c7-6(8)1-4(2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12)
InChIKeyJCLQBRSIMAARMW-UHFFFAOYSA-N
XLogP0.20
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-3-(4,4,4-trifluorobutyl)urea
CID 115521675
1-Amino-3-(5,5,5-trifluoropentyl)urea
CID 115521677
1-Amino-3-(cyclobutylmethyl)urea
CID 43298909
1-Amino-3-(3-methylcyclobutyl)urea
CID 116046941
1-Amino-3-(2-cyclobutylethyl)urea
CID 116140580
1-(Carbamoylamino)-3-(cyclobutylmethyl)urea
CID 130678370
3-Amino-1-[(3-methylcyclobutyl)methyl]urea
CID 164652765

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea?
The IUPAC name of 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea (CID 130847628) is 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea is NNC(=O)NCC1CC(F)(F)C1.
What is the InChIKey of 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea?
The InChIKey is JCLQBRSIMAARMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N3O/c7-6(8)1-4(2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea?
1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea has a molecular weight of 179.17 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3,3-difluorocyclobutyl)methyl]urea is sourced from PubChem (CID 130847628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).