1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C10H9F6NO — CID 50897650

IUPAC1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)N1[C@@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c1-5(18)17-7-3-2-6(4-7)8(17,9(11,12)13)10(14,15)16/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeySIERWPPSKUBEJN-RNFRBKRXSA-N
MW273.18 g/mol
LogP2.66
Rot. Bonds

About 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone

1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 50897650) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID50897650
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)N1[C@@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c1-5(18)17-7-3-2-6(4-7)8(17,9(11,12)13)10(14,15)16/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeySIERWPPSKUBEJN-RNFRBKRXSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 50897650) is 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CC(=O)N1[C@@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is SIERWPPSKUBEJN-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H9F6NO/c1-5(18)17-7-3-2-6(4-7)8(17,9(11,12)13)10(14,15)16/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1.
What are the key properties of 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 273.18 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 50897650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).