3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea

C12H14F2N2O2 — CID 115612021

IUPAC3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
SMILESCC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1
InChIInChI=1S/C12H14F2N2O2/c1-8(17)9-3-5-10(6-4-9)15-12(18)16(2)7-11(13)14/h3-6,11H,7H2,1-2H3,(H,15,18)
InChIKeyYMHYBWOOYNSGGW-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.62
Rot. Bonds4

About 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea

3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea (PubChem CID 115612021) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
PubChem CID115612021
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
SMILESCC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1
InChIInChI=1S/C12H14F2N2O2/c1-8(17)9-3-5-10(6-4-9)15-12(18)16(2)7-11(13)14/h3-6,11H,7H2,1-2H3,(H,15,18)
InChIKeyYMHYBWOOYNSGGW-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
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CID 47364374
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CID 160517938
3-(4-acetylphenyl)-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-1-methylurea
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1-[4-(3,3-difluoropropylamino)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?
The IUPAC name of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea (CID 115612021) is 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?
The canonical SMILES for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea is CC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?
The InChIKey is YMHYBWOOYNSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-8(17)9-3-5-10(6-4-9)15-12(18)16(2)7-11(13)14/h3-6,11H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea?
3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea has a molecular weight of 256.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea is sourced from PubChem (CID 115612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).