1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one

C17H24F2O3 — CID 160941742

IUPAC1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one
SMILESCC(C)CC(=O)c1ccc(OC(F)F)cc1.CCCC(C)=O
InChIInChI=1S/C12H14F2O2.C5H10O/c1-8(2)7-11(15)9-3-5-10(6-4-9)16-12(13)14;1-3-4-5(2)6/h3-6,8,12H,7H2,1-2H3;3-4H2,1-2H3
InChIKeySUPFEPZIXWGQLO-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.89
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one

1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one (PubChem CID 160941742) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one
PubChem CID160941742
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one
SMILESCC(C)CC(=O)c1ccc(OC(F)F)cc1.CCCC(C)=O
InChIInChI=1S/C12H14F2O2.C5H10O/c1-8(2)7-11(15)9-3-5-10(6-4-9)16-12(13)14;1-3-4-5(2)6/h3-6,8,12H,7H2,1-2H3;3-4H2,1-2H3
InChIKeySUPFEPZIXWGQLO-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxopentyl 4-(difluoromethoxy)benzoate
CID 78845641
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
propan-2-yl 4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzoate
CID 55664888
1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
CID 115798397
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
2-fluoro-2-(4-propanoylphenoxy)acetic acid
CID 79357393
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
1-[4-(difluoromethoxy)phenyl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 55463619
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzamide
CID 7931593

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one (CID 160941742) is 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one is CC(C)CC(=O)c1ccc(OC(F)F)cc1.CCCC(C)=O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one?
The InChIKey is SUPFEPZIXWGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2.C5H10O/c1-8(2)7-11(15)9-3-5-10(6-4-9)16-12(13)14;1-3-4-5(2)6/h3-6,8,12H,7H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one?
1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one has a molecular weight of 314.37 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one is sourced from PubChem (CID 160941742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).