N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C14H7F7N2O3 — CID 3653766

IUPACN-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESNC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H7F7N2O3/c15-12(16,13(17,18)14(19,20)21)11(26)23-8-7(22)9(24)5-3-1-2-4-6(5)10(8)25/h1-4H,22H2,(H,23,26)
InChIKeyCYHZMICCDYYUQP-UHFFFAOYSA-N
MW384.21 g/mol
LogP2.18
Rot. Bonds3

About N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 3653766) has the molecular formula C14H7F7N2O3 and a molecular weight of 384.21 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID3653766
Molecular FormulaC14H7F7N2O3
Molecular Weight384.21 g/mol
Exact Mass384.03
IUPAC NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESNC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H7F7N2O3/c15-12(16,13(17,18)14(19,20)21)11(26)23-8-7(22)9(24)5-3-1-2-4-6(5)10(8)25/h1-4H,22H2,(H,23,26)
InChIKeyCYHZMICCDYYUQP-UHFFFAOYSA-N
XLogP2.18
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 3653766) is N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is NC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is CYHZMICCDYYUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F7N2O3/c15-12(16,13(17,18)14(19,20)21)11(26)23-8-7(22)9(24)5-3-1-2-4-6(5)10(8)25/h1-4H,22H2,(H,23,26).
What are the key properties of N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 384.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 3653766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).