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

C11H11F6NO — CID 723228

IUPAC1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO/c1-2-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3/t6-,7+/m0/s1
InChIKeyISGXDNYPTDQKAQ-NKWVEPMBSA-N
MW287.20 g/mol
LogP3.05
Rot. Bonds1

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

1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one (PubChem CID 723228) has the molecular formula C11H11F6NO and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
PubChem CID723228
Molecular FormulaC11H11F6NO
Molecular Weight287.20 g/mol
Exact Mass287.07
IUPAC Name1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO/c1-2-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3/t6-,7+/m0/s1
InChIKeyISGXDNYPTDQKAQ-NKWVEPMBSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 539966
Methyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2729328
Butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2781218
1-[3,3-Di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 546550
2-Isobutyryl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 4190724
Ethyl 3,3-di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 548808
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728911
methyl (1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 692492
methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 692493
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723229
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728909
propyl (1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 1884803

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one (CID 723228) is 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one is CCC(=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,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one?
The InChIKey is ISGXDNYPTDQKAQ-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H11F6NO/c1-2-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3/t6-,7+/m0/s1.
What are the key properties of 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one?
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one has a molecular weight of 287.20 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one is sourced from PubChem (CID 723228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).