1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C12H6ClF9O — CID 146005832

IUPAC1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF9O/c1-5-2-3-6(4-7(5)13)8(23)9(14,15)10(16,17)11(18,19)12(20,21)22/h2-4H,1H3
InChIKeyZCDSLTJPCNZQPM-UHFFFAOYSA-N
MW372.61 g/mol
LogP5.30
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146005832) has the molecular formula C12H6ClF9O and a molecular weight of 372.61 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146005832
Molecular FormulaC12H6ClF9O
Molecular Weight372.61 g/mol
Exact Mass372.00
IUPAC Name1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF9O/c1-5-2-3-6(4-7(5)13)8(23)9(14,15)10(16,17)11(18,19)12(20,21)22/h2-4H,1H3
InChIKeyZCDSLTJPCNZQPM-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 146008086
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 107559878
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
3-chloro-4-methylbenzamide;ethane
CID 162191867
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007229
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylphenyl)methanone
CID 107561557
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146008670
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006516
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146005832) is 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is ZCDSLTJPCNZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF9O/c1-5-2-3-6(4-7(5)13)8(23)9(14,15)10(16,17)11(18,19)12(20,21)22/h2-4H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 372.61 g/mol, XLogP of 5.30, 4 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)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146005832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).