3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one

C12H15F2NO3 — CID 117401274

IUPAC3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(OC)c(C(F)F)cc1C(=O)CCN
InChIInChI=1S/C12H15F2NO3/c1-17-10-6-11(18-2)8(12(13)14)5-7(10)9(16)3-4-15/h5-6,12H,3-4,15H2,1-2H3
InChIKeyRUVWOZISEPCMTE-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.17
Rot. Bonds6

About 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one

3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one (PubChem CID 117401274) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
PubChem CID117401274
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(OC)c(C(F)F)cc1C(=O)CCN
InChIInChI=1S/C12H15F2NO3/c1-17-10-6-11(18-2)8(12(13)14)5-7(10)9(16)3-4-15/h5-6,12H,3-4,15H2,1-2H3
InChIKeyRUVWOZISEPCMTE-UHFFFAOYSA-N
XLogP2.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one
CID 117392852
2-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]ethanol
CID 117369699
2-amino-1-[2-(difluoromethyl)-4,5-dimethoxyphenyl]ethanone
CID 117364277
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
CID 117371031
3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one
CID 117391123

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one (CID 117401274) is 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one is COc1cc(OC)c(C(F)F)cc1C(=O)CCN.
What is the InChIKey of 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one?
The InChIKey is RUVWOZISEPCMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-17-10-6-11(18-2)8(12(13)14)5-7(10)9(16)3-4-15/h5-6,12H,3-4,15H2,1-2H3.
What are the key properties of 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one?
3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one has a molecular weight of 259.25 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one is sourced from PubChem (CID 117401274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).