N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H22F3NO — CID 89175763

IUPACN-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=CC(=O)N(CC(F)(F)F)C(C)CCCCCC
InChIInChI=1S/C13H22F3NO/c1-4-6-7-8-9-11(3)17(12(18)5-2)10-13(14,15)16/h5,11H,2,4,6-10H2,1,3H3
InChIKeyQPNZVSGHFTYLQZ-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.92
Rot. Bonds8

About N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide

N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 89175763) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound NameN-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID89175763
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC NameN-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=CC(=O)N(CC(F)(F)F)C(C)CCCCCC
InChIInChI=1S/C13H22F3NO/c1-4-6-7-8-9-11(3)17(12(18)5-2)10-13(14,15)16/h5,11H,2,4,6-10H2,1,3H3
InChIKeyQPNZVSGHFTYLQZ-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 89175763) is N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide is C=CC(=O)N(CC(F)(F)F)C(C)CCCCCC.
What is the InChIKey of N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is QPNZVSGHFTYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-4-6-7-8-9-11(3)17(12(18)5-2)10-13(14,15)16/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 265.32 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 89175763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).