1-amino-3-[1-(3-fluorophenyl)ethyl]urea

C9H12FN3O — CID 58381501

IUPAC1-amino-3-[1-(3-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)NN)c1cccc(F)c1
InChIInChI=1S/C9H12FN3O/c1-6(12-9(14)13-11)7-3-2-4-8(10)5-7/h2-6H,11H2,1H3,(H2,12,13,14)
InChIKeyVDVSDFNQILFUSZ-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.06
Rot. Bonds2

About 1-amino-3-[1-(3-fluorophenyl)ethyl]urea

1-amino-3-[1-(3-fluorophenyl)ethyl]urea (PubChem CID 58381501) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 1-amino-3-[1-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[1-(3-fluorophenyl)ethyl]urea
PubChem CID58381501
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name1-amino-3-[1-(3-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)NN)c1cccc(F)c1
InChIInChI=1S/C9H12FN3O/c1-6(12-9(14)13-11)7-3-2-4-8(10)5-7/h2-6H,11H2,1H3,(H2,12,13,14)
InChIKeyVDVSDFNQILFUSZ-UHFFFAOYSA-N
XLogP1.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[1-(3-fluorophenyl)ethyl]urea (CID 58381501) is 1-amino-3-[1-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[1-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[1-(3-fluorophenyl)ethyl]urea is CC(NC(=O)NN)c1cccc(F)c1.
What is the InChIKey of 1-amino-3-[1-(3-fluorophenyl)ethyl]urea?
The InChIKey is VDVSDFNQILFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-6(12-9(14)13-11)7-3-2-4-8(10)5-7/h2-6H,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[1-(3-fluorophenyl)ethyl]urea?
1-amino-3-[1-(3-fluorophenyl)ethyl]urea has a molecular weight of 197.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 58381501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).