1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone

C9H7ClF2O — CID 91658558

IUPAC1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(C(=O)C(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2O/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,9H,1H3
InChIKeyRBHBIBRIIILEED-UHFFFAOYSA-N
MW204.60 g/mol
LogP3.10
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone

1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone (PubChem CID 91658558) has the molecular formula C9H7ClF2O and a molecular weight of 204.60 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
PubChem CID91658558
Molecular FormulaC9H7ClF2O
Molecular Weight204.60 g/mol
Exact Mass204.02
IUPAC Name1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(C(=O)C(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2O/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,9H,1H3
InChIKeyRBHBIBRIIILEED-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-3-methylphenyl)-2,2-difluoroethanone
CID 91658550
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
CID 107561317
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 107559952
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-(3-chloro-4-methylphenyl)-2-ethoxybutan-1-one
CID 107559945
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone
CID 164894845
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone (CID 91658558) is 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone is Cc1ccc(C(=O)C(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone?
The InChIKey is RBHBIBRIIILEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O/c1-5-2-3-6(4-7(5)10)8(13)9(11)12/h2-4,9H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone?
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone has a molecular weight of 204.60 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 91658558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).