5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

C11H17F3N2O — CID 114489811

IUPAC5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESNCCCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c12-11(13,14)9-4-7-16(8-5-9)10(17)3-1-2-6-15/h4H,1-3,5-8,15H2
InChIKeyUYIMAYFTYGWFTP-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.84
Rot. Bonds4

About 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 114489811) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID114489811
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESNCCCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c12-11(13,14)9-4-7-16(8-5-9)10(17)3-1-2-6-15/h4H,1-3,5-8,15H2
InChIKeyUYIMAYFTYGWFTP-UHFFFAOYSA-N
XLogP1.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 114489811) is 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is NCCCCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is UYIMAYFTYGWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c12-11(13,14)9-4-7-16(8-5-9)10(17)3-1-2-6-15/h4H,1-3,5-8,15H2.
What are the key properties of 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 114489811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).