(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one

C17H22F3NO2 — CID 162561663

IUPAC(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCCC(=O)[C@H](CNC1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-2-16(22)15(11-21-14-7-9-23-10-8-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,14-15,21H,2,7-11H2,1H3/t15-/m1/s1
InChIKeyHADBEIVTBAINAT-OAHLLOKOSA-N
MW329.36 g/mol
LogP3.54
Rot. Bonds6

About (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one

(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 162561663) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID162561663
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCCC(=O)[C@H](CNC1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-2-16(22)15(11-21-14-7-9-23-10-8-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,14-15,21H,2,7-11H2,1H3/t15-/m1/s1
InChIKeyHADBEIVTBAINAT-OAHLLOKOSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one (CID 162561663) is (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one is CCC(=O)[C@H](CNC1CCOCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is HADBEIVTBAINAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-2-16(22)15(11-21-14-7-9-23-10-8-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,14-15,21H,2,7-11H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one?
(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 329.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 162561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).