1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one

C13H16ClFO2 — CID 105127073

IUPAC1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(15)13(10)14/h3-5H,2,6-9H2,1H3
InChIKeyRVSHTUYMZRYTEE-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.41
Rot. Bonds7

About 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one

1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one (PubChem CID 105127073) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
PubChem CID105127073
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(15)13(10)14/h3-5H,2,6-9H2,1H3
InChIKeyRVSHTUYMZRYTEE-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.41
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-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
CID 116582948
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 105127131
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
1-(2-fluorophenyl)-3-propoxypropan-1-one
CID 105085598
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one (CID 105127073) is 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one?
The InChIKey is RVSHTUYMZRYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-2-7-17-8-6-11(16)9-10-4-3-5-12(15)13(10)14/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one?
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one is sourced from PubChem (CID 105127073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).