1-(2,3-difluorophenyl)-4-propoxybutan-2-one

C13H16F2O2 — CID 105091205

IUPAC1-(2,3-difluorophenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F2O2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(14)13(10)15/h3-5H,2,6-9H2,1H3
InChIKeyHMIZLANUKLXRLH-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.89
Rot. Bonds7

About 1-(2,3-difluorophenyl)-4-propoxybutan-2-one

1-(2,3-difluorophenyl)-4-propoxybutan-2-one (PubChem CID 105091205) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-propoxybutan-2-one
PubChem CID105091205
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(2,3-difluorophenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F2O2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(14)13(10)15/h3-5H,2,6-9H2,1H3
InChIKeyHMIZLANUKLXRLH-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
5-chloro-1-(2,3-difluorophenyl)pentan-2-one
CID 66044922
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-2-one
CID 79955039
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
CID 65129882
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
1-(2-fluorophenyl)-3-propoxypropan-1-one
CID 105085598
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-propoxybutan-2-one?
The IUPAC name of 1-(2,3-difluorophenyl)-4-propoxybutan-2-one (CID 105091205) is 1-(2,3-difluorophenyl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-propoxybutan-2-one?
The InChIKey is HMIZLANUKLXRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(14)13(10)15/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-(2,3-difluorophenyl)-4-propoxybutan-2-one?
1-(2,3-difluorophenyl)-4-propoxybutan-2-one has a molecular weight of 242.26 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4-propoxybutan-2-one is sourced from PubChem (CID 105091205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).