2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one

C11H12ClFO2 — CID 146006827

IUPAC2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C11H12ClFO2/c1-3-8(12)11(14)7-4-5-9(13)10(6-7)15-2/h4-6,8H,3H2,1-2H3
InChIKeyHSOSKUORFWEZSF-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.03
Rot. Bonds4

About 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one

2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one (PubChem CID 146006827) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
PubChem CID146006827
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C11H12ClFO2/c1-3-8(12)11(14)7-4-5-9(13)10(6-7)15-2/h4-6,8H,3H2,1-2H3
InChIKeyHSOSKUORFWEZSF-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 130882674
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
CID 82254834
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
methyl 2-(4-fluoro-3-methoxybenzoyl)hexanoate
CID 107922788
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
2-(4-ethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114963475
(5-ethylfuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 81283012
2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
CID 130820578
(5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 112694008

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one (CID 146006827) is 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one is CCC(Cl)C(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one?
The InChIKey is HSOSKUORFWEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-3-8(12)11(14)7-4-5-9(13)10(6-7)15-2/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one?
2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one has a molecular weight of 230.67 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 146006827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).