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

C16H13F6NO — CID 723441

IUPAC[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2[C@H]3C=C[C@H](C3)C2(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO/c1-9-2-4-10(5-3-9)13(24)23-12-7-6-11(8-12)14(23,15(17,18)19)16(20,21)22/h2-7,11-12H,8H2,1H3/t11-,12+/m1/s1
InChIKeyGUAQAAUEJQSNKZ-NEPJUHHUSA-N
MW349.27 g/mol
LogP4.26
Rot. Bonds1

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

[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone (PubChem CID 723441) has the molecular formula C16H13F6NO and a molecular weight of 349.27 g/mol. Its IUPAC name is [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone
PubChem CID723441
Molecular FormulaC16H13F6NO
Molecular Weight349.27 g/mol
Exact Mass349.09
IUPAC Name[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2[C@H]3C=C[C@H](C3)C2(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO/c1-9-2-4-10(5-3-9)13(24)23-12-7-6-11(8-12)14(23,15(17,18)19)16(20,21)22/h2-7,11-12H,8H2,1H3/t11-,12+/m1/s1
InChIKeyGUAQAAUEJQSNKZ-NEPJUHHUSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.26
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 [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone (CID 723441) is [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2[C@H]3C=C[C@H](C3)C2(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone?
The InChIKey is GUAQAAUEJQSNKZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H13F6NO/c1-9-2-4-10(5-3-9)13(24)23-12-7-6-11(8-12)14(23,15(17,18)19)16(20,21)22/h2-7,11-12H,8H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone?
[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone has a molecular weight of 349.27 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 723441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).