(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H15F3N2O2 — CID 56755538

IUPAC(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCNC(=O)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)17-4-3-16-10(18)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,16,18)(H,17,19)/t7-,8+,9-/m1/s1
InChIKeyGDCFAKHIIGVLEI-HRDYMLBCSA-N
MW276.26 g/mol
LogP0.99
Rot. Bonds4

About (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 56755538) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID56755538
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCNC(=O)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)17-4-3-16-10(18)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,16,18)(H,17,19)/t7-,8+,9-/m1/s1
InChIKeyGDCFAKHIIGVLEI-HRDYMLBCSA-N
XLogP0.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 56755538) is (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCNC(=O)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GDCFAKHIIGVLEI-HRDYMLBCSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)17-4-3-16-10(18)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,16,18)(H,17,19)/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 276.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 56755538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).