[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea

C11H12F2N2O — CID 164632168

IUPAC[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea
SMILESC=C(C)[C@H](NC(N)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2N2O/c1-6(2)10(15-11(14)16)7-3-4-8(12)9(13)5-7/h3-5,10H,1H2,2H3,(H3,14,15,16)/t10-/m0/s1
InChIKeyBZAPWYLEJQZWQI-JTQLQIEISA-N
MW226.23 g/mol
LogP2.25
Rot. Bonds3

About [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea

[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea (PubChem CID 164632168) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea
PubChem CID164632168
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea
SMILESC=C(C)[C@H](NC(N)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2N2O/c1-6(2)10(15-11(14)16)7-3-4-8(12)9(13)5-7/h3-5,10H,1H2,2H3,(H3,14,15,16)/t10-/m0/s1
InChIKeyBZAPWYLEJQZWQI-JTQLQIEISA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea (CID 164632168) is [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea is C=C(C)[C@H](NC(N)=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea?
The InChIKey is BZAPWYLEJQZWQI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-6(2)10(15-11(14)16)7-3-4-8(12)9(13)5-7/h3-5,10H,1H2,2H3,(H3,14,15,16)/t10-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea?
[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea has a molecular weight of 226.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]urea is sourced from PubChem (CID 164632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).