1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea

C12H14ClFN2O — CID 122566738

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea
SMILESO=C(NCc1cccc(Cl)c1F)NC1CCC1
InChIInChI=1S/C12H14ClFN2O/c13-10-6-1-3-8(11(10)14)7-15-12(17)16-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H2,15,16,17)
InChIKeyVOXMIFFDMPZJBZ-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.83
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea

1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea (PubChem CID 122566738) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea
PubChem CID122566738
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea
SMILESO=C(NCc1cccc(Cl)c1F)NC1CCC1
InChIInChI=1S/C12H14ClFN2O/c13-10-6-1-3-8(11(10)14)7-15-12(17)16-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H2,15,16,17)
InChIKeyVOXMIFFDMPZJBZ-UHFFFAOYSA-N
XLogP2.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea (CID 122566738) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea is O=C(NCc1cccc(Cl)c1F)NC1CCC1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea?
The InChIKey is VOXMIFFDMPZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-10-6-1-3-8(11(10)14)7-15-12(17)16-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H2,15,16,17).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea has a molecular weight of 256.71 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-cyclobutylurea is sourced from PubChem (CID 122566738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).