7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide

C13H25F3N2O — CID 54871218

IUPAC7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCCCCCN
InChIInChI=1S/C13H25F3N2O/c1-2-3-10-18(11-13(14,15)16)12(19)8-6-4-5-7-9-17/h2-11,17H2,1H3
InChIKeyQCIDOFFVGISRKI-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.09
Rot. Bonds10

About 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide

7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 54871218) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

Compound Name7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide
PubChem CID54871218
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCCCCCN
InChIInChI=1S/C13H25F3N2O/c1-2-3-10-18(11-13(14,15)16)12(19)8-6-4-5-7-9-17/h2-11,17H2,1H3
InChIKeyQCIDOFFVGISRKI-UHFFFAOYSA-N
XLogP3.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide?
The IUPAC name of 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide (CID 54871218) is 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide.
What is the SMILES notation for 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide?
The canonical SMILES for 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide is CCCCN(CC(F)(F)F)C(=O)CCCCCCN.
What is the InChIKey of 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide?
The InChIKey is QCIDOFFVGISRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-2-3-10-18(11-13(14,15)16)12(19)8-6-4-5-7-9-17/h2-11,17H2,1H3.
What are the key properties of 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide?
7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 282.35 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-butyl-N-(2,2,2-trifluoroethyl)heptanamide is sourced from PubChem (CID 54871218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).