2-chloro-1-(3-fluoro-5-methylphenyl)ethanone

C9H8ClFO — CID 91636154

IUPAC2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)cc(C(=O)CCl)c1
InChIInChI=1S/C9H8ClFO/c1-6-2-7(9(12)5-10)4-8(11)3-6/h2-4H,5H2,1H3
InChIKeySYKPONWGWARGKJ-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.56
Rot. Bonds2

About 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone

2-chloro-1-(3-fluoro-5-methylphenyl)ethanone (PubChem CID 91636154) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
PubChem CID91636154
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)cc(C(=O)CCl)c1
InChIInChI=1S/C9H8ClFO/c1-6-2-7(9(12)5-10)4-8(11)3-6/h2-4H,5H2,1H3
InChIKeySYKPONWGWARGKJ-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-5-methylphenyl)-3-(methylamino)propan-1-one
CID 116561086
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
1-(3-fluoro-5-methylphenyl)-4-(methylamino)butan-1-one
CID 116555569
1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876
2-(2,4-difluorophenyl)-1-(3-fluoro-5-methylphenyl)ethanone
CID 79705234
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024524
1-(3-chloro-5-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412246
2-chloro-1-(5-fluoro-3-pyridinyl)ethanone
CID 104786801
2-(butan-2-ylamino)-1-(3-fluoro-5-methylphenyl)ethanone
CID 116556128
1-(3-fluoro-5-methylphenyl)-2-phenylsulfanylethanone
CID 79704304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone (CID 91636154) is 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone is Cc1cc(F)cc(C(=O)CCl)c1.
What is the InChIKey of 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone?
The InChIKey is SYKPONWGWARGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c1-6-2-7(9(12)5-10)4-8(11)3-6/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone?
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone has a molecular weight of 186.61 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-fluoro-5-methylphenyl)ethanone is sourced from PubChem (CID 91636154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).