2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone

C9H7Cl2FO2 — CID 130882674

IUPAC2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)C(Cl)Cl)ccc1F
InChIInChI=1S/C9H7Cl2FO2/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,9H,1H3
InChIKeyQNSVBPAMFIZDNS-UHFFFAOYSA-N
MW237.06 g/mol
LogP2.82
Rot. Bonds3

About 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone

2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone (PubChem CID 130882674) has the molecular formula C9H7Cl2FO2 and a molecular weight of 237.06 g/mol. Its IUPAC name is 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
PubChem CID130882674
Molecular FormulaC9H7Cl2FO2
Molecular Weight237.06 g/mol
Exact Mass235.98
IUPAC Name2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)C(Cl)Cl)ccc1F
InChIInChI=1S/C9H7Cl2FO2/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,9H,1H3
InChIKeyQNSVBPAMFIZDNS-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.82
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-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
(5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 112694008
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 81283370
(2,6-difluoro-3-methylphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115794384
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
(4-fluoro-3-methoxyphenyl)-naphthalen-2-ylmethanone
CID 114970401
methyl 2-(4-fluoro-3-methoxybenzoyl)hexanoate
CID 107922788
(4-fluoro-3-methoxyphenyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 146008152
N-(4-chlorocyclohexyl)-4-fluoro-3-methoxybenzamide
CID 113271600
2-chloro-1-(3-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanone
CID 81242733

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone (CID 130882674) is 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone is COc1cc(C(=O)C(Cl)Cl)ccc1F.
What is the InChIKey of 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is QNSVBPAMFIZDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO2/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,9H,1H3.
What are the key properties of 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone?
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone has a molecular weight of 237.06 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 130882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).