N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C14H14F7NO3 — CID 592133

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC
InChIInChI=1S/C14H14F7NO3/c1-24-9-4-3-8(7-10(9)25-2)5-6-22-11(23)12(15,16)13(17,18)14(19,20)21/h3-4,7H,5-6H2,1-2H3,(H,22,23)
InChIKeyVLLJJJGOUHIKJE-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.20
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 592133) has the molecular formula C14H14F7NO3 and a molecular weight of 377.26 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID592133
Molecular FormulaC14H14F7NO3
Molecular Weight377.26 g/mol
Exact Mass377.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC
InChIInChI=1S/C14H14F7NO3/c1-24-9-4-3-8(7-10(9)25-2)5-6-22-11(23)12(15,16)13(17,18)14(19,20)21/h3-4,7H,5-6H2,1-2H3,(H,22,23)
InChIKeyVLLJJJGOUHIKJE-UHFFFAOYSA-N
XLogP3.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 592133) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is COc1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is VLLJJJGOUHIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F7NO3/c1-24-9-4-3-8(7-10(9)25-2)5-6-22-11(23)12(15,16)13(17,18)14(19,20)21/h3-4,7H,5-6H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 377.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 592133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).