9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C17H10ClF16NO — CID 4107079

IUPAC9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCc1cc(C)cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1
InChIInChI=1S/C17H10ClF16NO/c1-6-3-7(2)5-8(4-6)35-9(36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(18,33)34/h3-5H,1-2H3,(H,35,36)
InChIKeyLKGZCSVCBJJXMI-UHFFFAOYSA-N
MW583.69 g/mol
LogP7.52
Rot. Bonds9

About 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4107079) has the molecular formula C17H10ClF16NO and a molecular weight of 583.69 g/mol. Its IUPAC name is 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

Compound Name9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
PubChem CID4107079
Molecular FormulaC17H10ClF16NO
Molecular Weight583.69 g/mol
Exact Mass583.02
IUPAC Name9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCc1cc(C)cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1
InChIInChI=1S/C17H10ClF16NO/c1-6-3-7(2)5-8(4-6)35-9(36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(18,33)34/h3-5H,1-2H3,(H,35,36)
InChIKeyLKGZCSVCBJJXMI-UHFFFAOYSA-N
XLogP7.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(4,6-dimethyl-2-pyridinyl)-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
CID 4613266
N-(4-acetylphenyl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3667444
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-fluorophenyl)hexanamide
CID 3278706
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(3-fluorophenyl)nonanamide
CID 4178133
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-propan-2-ylphenyl)nonanamide
CID 4172851
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(3-methoxyphenyl)octanamide
CID 4621112
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
9-chloro-N-[4-[[4-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]phenyl]methyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4104811
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(5-methyl-2-pyridinyl)octanamide
CID 4102650
9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4611862
N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
CID 4639450
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]nonanamide
CID 4183627

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The IUPAC name of 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4107079) is 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.
What is the SMILES notation for 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The canonical SMILES for 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is Cc1cc(C)cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1.
What is the InChIKey of 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The InChIKey is LKGZCSVCBJJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF16NO/c1-6-3-7(2)5-8(4-6)35-9(36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(18,33)34/h3-5H,1-2H3,(H,35,36).
What are the key properties of 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 583.69 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4107079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).