1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea

C12H17FN2O — CID 2949724

IUPAC1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea
SMILESCCC(C)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyARMXDKJGRRJJKC-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.42
Rot. Bonds4

About 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea

1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea (PubChem CID 2949724) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea
PubChem CID2949724
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea
SMILESCCC(C)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyARMXDKJGRRJJKC-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea (CID 2949724) is 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea is CCC(C)NC(=O)NCc1ccccc1F.
What is the InChIKey of 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is ARMXDKJGRRJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea?
1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 224.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 2949724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).