1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one

C12H14F2O2 — CID 60965545

IUPAC1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1cc(F)c(C(=O)CC(C)C)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-7(2)4-11(15)12-9(13)5-8(16-3)6-10(12)14/h5-7H,4H2,1-3H3
InChIKeyWIRQFPCFBALXMV-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.20
Rot. Bonds4

About 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one

1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 60965545) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
PubChem CID60965545
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1cc(F)c(C(=O)CC(C)C)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-7(2)4-11(15)12-9(13)5-8(16-3)6-10(12)14/h5-7H,4H2,1-3H3
InChIKeyWIRQFPCFBALXMV-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
2-bromo-1-(2,6-difluoro-4-methoxyphenyl)propan-1-one
CID 18967825
1-(2-amino-6-fluoro-4-methoxyphenyl)-2-chloroethanone
CID 171018157
2-bromo-1-(2-chloro-6-fluoro-4-methoxyphenyl)ethanone
CID 86690850
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
1-(2,6-difluoro-4-methoxyphenyl)-2,2,3,3-tetrafluoropropan-1-one
CID 114032797
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one
CID 176598517
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one (CID 60965545) is 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one is COc1cc(F)c(C(=O)CC(C)C)c(F)c1.
What is the InChIKey of 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is WIRQFPCFBALXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7(2)4-11(15)12-9(13)5-8(16-3)6-10(12)14/h5-7H,4H2,1-3H3.
What are the key properties of 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one?
1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 228.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 60965545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).