[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone

C14H10F6N2O — CID 662409

IUPAC[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6N2O/c15-13(16,17)12(14(18,19)20)9-1-2-10(7-9)22(12)11(23)8-3-5-21-6-4-8/h1-6,9-10H,7H2
InChIKeyMQCFZJWVHSGGLN-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.35
Rot. Bonds1

About [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone

[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone (PubChem CID 662409) has the molecular formula C14H10F6N2O and a molecular weight of 336.24 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone
PubChem CID662409
Molecular FormulaC14H10F6N2O
Molecular Weight336.24 g/mol
Exact Mass336.07
IUPAC Name[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6N2O/c15-13(16,17)12(14(18,19)20)9-1-2-10(7-9)22(12)11(23)8-3-5-21-6-4-8/h1-6,9-10H,7H2
InChIKeyMQCFZJWVHSGGLN-UHFFFAOYSA-N
XLogP3.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone (CID 662409) is [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone?
The InChIKey is MQCFZJWVHSGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O/c15-13(16,17)12(14(18,19)20)9-1-2-10(7-9)22(12)11(23)8-3-5-21-6-4-8/h1-6,9-10H,7H2.
What are the key properties of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone?
[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone has a molecular weight of 336.24 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 662409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).