N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide

C12H15F3N2O2 — CID 76408551

IUPACN-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC1C2CC(C1C=C2)C(=O)NCCNC(=O)C(F)(F)F
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)
InChIKeyGDCFAKHIIGVLEI-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.40
Rot. Bonds4

About N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide

N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 76408551) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide
PubChem CID76408551
Molecular FormulaC12H15F3N2O2
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC NameN-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC1C2CC(C1C=C2)C(=O)NCCNC(=O)C(F)(F)F
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)
InChIKeyGDCFAKHIIGVLEI-UHFFFAOYSA-N
XLogP1.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity406

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide (CID 76408551) is N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide is C1C2CC(C1C=C2)C(=O)NCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is GDCFAKHIIGVLEI-UHFFFAOYSA-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).
What are the key properties of N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide?
N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 276.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 76408551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).