N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide

C16H9F14NO4 — CID 91727289

IUPACN-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide
SMILESCOc1ccc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C16H9F14NO4/c1-34-6-3-4-7(8(5-6)35-2)31(9(32)11(17,18)13(21,22)15(25,26)27)10(33)12(19,20)14(23,24)16(28,29)30/h3-5H,1-2H3
InChIKeyMDOLZAYCRPITMB-UHFFFAOYSA-N
MW545.22 g/mol
LogP5.23
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide

N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide (PubChem CID 91727289) has the molecular formula C16H9F14NO4 and a molecular weight of 545.22 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide
PubChem CID91727289
Molecular FormulaC16H9F14NO4
Molecular Weight545.22 g/mol
Exact Mass545.03
IUPAC NameN-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide
SMILESCOc1ccc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C16H9F14NO4/c1-34-6-3-4-7(8(5-6)35-2)31(9(32)11(17,18)13(21,22)15(25,26)27)10(33)12(19,20)14(23,24)16(28,29)30/h3-5H,1-2H3
InChIKeyMDOLZAYCRPITMB-UHFFFAOYSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006273
N-(2,4-dimethoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178639
2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline
CID 177414882
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 19177842
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
CID 91715409
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
2-chloroethyl N-(2-chloroethoxycarbonyl)-N-(2,4-dimethoxyphenyl)carbamate
CID 67929431
N-(2,4-dimethoxyphenyl)-N-phenylacetamide
CID 101328675
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007229
2-amino-N-(2,4-dimethoxyphenyl)-N-ethylacetamide
CID 28794842
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide (CID 91727289) is N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide is COc1ccc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide?
The InChIKey is MDOLZAYCRPITMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F14NO4/c1-34-6-3-4-7(8(5-6)35-2)31(9(32)11(17,18)13(21,22)15(25,26)27)10(33)12(19,20)14(23,24)16(28,29)30/h3-5H,1-2H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide?
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide has a molecular weight of 545.22 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide is sourced from PubChem (CID 91727289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).