2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone

C9H7Cl2FO — CID 130758399

IUPAC2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
SMILESCc1c(F)cccc1C(=O)C(Cl)Cl
InChIInChI=1S/C9H7Cl2FO/c1-5-6(8(13)9(10)11)3-2-4-7(5)12/h2-4,9H,1H3
InChIKeyNEASJOUPNZNJGE-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.12
Rot. Bonds2

About 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone

2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone (PubChem CID 130758399) has the molecular formula C9H7Cl2FO and a molecular weight of 221.06 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
PubChem CID130758399
Molecular FormulaC9H7Cl2FO
Molecular Weight221.06 g/mol
Exact Mass219.99
IUPAC Name2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
SMILESCc1c(F)cccc1C(=O)C(Cl)Cl
InChIInChI=1S/C9H7Cl2FO/c1-5-6(8(13)9(10)11)3-2-4-7(5)12/h2-4,9H,1H3
InChIKeyNEASJOUPNZNJGE-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.12
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

2,2-dichloro-1-(2-methyl-3-phenylphenyl)ethanone
CID 146007388
N-(2-chloropropyl)-3-fluoro-2-methylbenzamide
CID 131197905
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
1-(3-fluoro-2-methylphenyl)but-2-en-1-one
CID 162367082
2-chloro-1-[3-(difluoromethyl)-2-methylphenyl]propan-1-one
CID 131415290
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
1-(3-fluoro-2-methylphenyl)-3-phenylpropan-1-one
CID 146006893
tert-butyl N-[(2R)-1-(3-fluoro-2-methylphenyl)-1-oxopentan-2-yl]carbamate
CID 156785102

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone (CID 130758399) is 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone is Cc1c(F)cccc1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone?
The InChIKey is NEASJOUPNZNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO/c1-5-6(8(13)9(10)11)3-2-4-7(5)12/h2-4,9H,1H3.
What are the key properties of 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone?
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone has a molecular weight of 221.06 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 130758399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).