1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one

C11H10ClFO — CID 103446364

IUPAC1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H10ClFO/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12/h3-5H,1,6H2,2H3
InChIKeyOQHCIJFQZCEEIP-UHFFFAOYSA-N
MW212.65 g/mol
LogP3.17
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one

1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one (PubChem CID 103446364) has the molecular formula C11H10ClFO and a molecular weight of 212.65 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
PubChem CID103446364
Molecular FormulaC11H10ClFO
Molecular Weight212.65 g/mol
Exact Mass212.04
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H10ClFO/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12/h3-5H,1,6H2,2H3
InChIKeyOQHCIJFQZCEEIP-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
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1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
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1-(2,3-dichlorophenyl)-3-methylbut-3-en-2-one
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1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one
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CID 102617613
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1-(2-chloro-5-fluorophenyl)-5-hydroxypentan-2-one
CID 106677671
acetic acid;1,2-dichloro-4-fluorobenzene
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1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanone
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1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
CID 102622099

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one (CID 103446364) is 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one?
The InChIKey is OQHCIJFQZCEEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12/h3-5H,1,6H2,2H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one?
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one has a molecular weight of 212.65 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103446364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).