3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C19H15F17N2O2 — CID 146317101

IUPAC3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESNC(=O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F17N2O2/c20-12(21,3-4-38-11(40)9-7-2-1-6(5-7)8(9)10(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,6-9H,3-5H2,(H2,37,39)(H,38,40)
InChIKeySZWZIMLXWLQZHI-UHFFFAOYSA-N
MW626.31 g/mol
LogP5.43
Rot. Bonds11

About 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 146317101) has the molecular formula C19H15F17N2O2 and a molecular weight of 626.31 g/mol. Its IUPAC name is 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID146317101
Molecular FormulaC19H15F17N2O2
Molecular Weight626.31 g/mol
Exact Mass626.09
IUPAC Name3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESNC(=O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F17N2O2/c20-12(21,3-4-38-11(40)9-7-2-1-6(5-7)8(9)10(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,6-9H,3-5H2,(H2,37,39)(H,38,40)
InChIKeySZWZIMLXWLQZHI-UHFFFAOYSA-N
XLogP5.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.31
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 146317101) is 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is NC(=O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is SZWZIMLXWLQZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F17N2O2/c20-12(21,3-4-38-11(40)9-7-2-1-6(5-7)8(9)10(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,6-9H,3-5H2,(H2,37,39)(H,38,40).
What are the key properties of 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 626.31 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 146317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).