1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one

C12H14ClFO2 — CID 102617636

IUPAC1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-2-5-16-8-11(15)7-9-6-10(14)3-4-12(9)13/h3-4,6H,2,5,7-8H2,1H3
InChIKeyVSGZBNUOEVPBBP-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.02
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one

1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one (PubChem CID 102617636) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
PubChem CID102617636
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-2-5-16-8-11(15)7-9-6-10(14)3-4-12(9)13/h3-4,6H,2,5,7-8H2,1H3
InChIKeyVSGZBNUOEVPBBP-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.02
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-(2,4-difluorophenyl)-3-propoxypropan-2-one
CID 62197357
1-(2-chloro-5-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214455
1-(2-chloro-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473693
1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
CID 102622099
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
CID 62621749
1-(2-chloro-5-fluorophenyl)-5-hydroxypentan-2-one
CID 106677671
2-[(2-chloro-5-fluorophenyl)methoxy]acetic acid
CID 102615107
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102617799
1-(2-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
1-(5-fluoro-2-methylphenyl)-2-propoxyethanone
CID 62791964
1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 102622334

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one (CID 102617636) is 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one is CCCOCC(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one?
The InChIKey is VSGZBNUOEVPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-2-5-16-8-11(15)7-9-6-10(14)3-4-12(9)13/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one?
1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one has a molecular weight of 244.69 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one is sourced from PubChem (CID 102617636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).