3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one

C11H13F3N2O — CID 102709471

IUPAC3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
SMILESCCC(N)CC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-2-7(15)5-10(17)8-6-16-4-3-9(8)11(12,13)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyHHEYCZCXOBJFNS-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one

3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one (PubChem CID 102709471) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
PubChem CID102709471
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
SMILESCCC(N)CC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-2-7(15)5-10(17)8-6-16-4-3-9(8)11(12,13)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyHHEYCZCXOBJFNS-UHFFFAOYSA-N
XLogP2.41
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The IUPAC name of 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one (CID 102709471) is 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one.
What is the SMILES notation for 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The canonical SMILES for 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one is CCC(N)CC(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The InChIKey is HHEYCZCXOBJFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-2-7(15)5-10(17)8-6-16-4-3-9(8)11(12,13)14/h3-4,6-7H,2,5,15H2,1H3.
What are the key properties of 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one is sourced from PubChem (CID 102709471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).