N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine

C15H15F4N3 — CID 97021869

IUPACN-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC1(C)[C@@H]2CC=C(/C=N/Nc3c(F)c(F)nc(F)c3F)[C@H]1C2
InChIInChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/b20-6+/t8-,9-/m1/s1
InChIKeyDOVAPWKKNHJXIX-UZZNNJLMSA-N
MW313.30 g/mol
LogP4.03
Rot. Bonds3

About N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine

N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine (PubChem CID 97021869) has the molecular formula C15H15F4N3 and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine.

Molecular Properties

Compound NameN-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
PubChem CID97021869
Molecular FormulaC15H15F4N3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC NameN-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC1(C)[C@@H]2CC=C(/C=N/Nc3c(F)c(F)nc(F)c3F)[C@H]1C2
InChIInChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/b20-6+/t8-,9-/m1/s1
InChIKeyDOVAPWKKNHJXIX-UZZNNJLMSA-N
XLogP4.03
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The IUPAC name of N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine (CID 97021869) is N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine.
What is the SMILES notation for N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The canonical SMILES for N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine is CC1(C)[C@@H]2CC=C(/C=N/Nc3c(F)c(F)nc(F)c3F)[C@H]1C2.
What is the InChIKey of N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The InChIKey is DOVAPWKKNHJXIX-UZZNNJLMSA-N. The full InChI is InChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/b20-6+/t8-,9-/m1/s1.
What are the key properties of N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine has a molecular weight of 313.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine is sourced from PubChem (CID 97021869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).