(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one

C16H20F3NO2 — CID 134870382

IUPAC(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one
SMILESC/C(=N\[C@H](CC(=O)COC(C)C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-11(2)22-10-14(21)9-15(16(17,18)19)20-12(3)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyFFTHFKMESMZYJP-RVZJCZPVSA-N
MW315.33 g/mol
LogP3.81
Rot. Bonds7

About (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one

(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one (PubChem CID 134870382) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one.

Molecular Properties

Compound Name(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one
PubChem CID134870382
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one
SMILESC/C(=N\[C@H](CC(=O)COC(C)C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-11(2)22-10-14(21)9-15(16(17,18)19)20-12(3)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyFFTHFKMESMZYJP-RVZJCZPVSA-N
XLogP3.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10733036
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 134870657
ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 59777405

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one?
The IUPAC name of (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one (CID 134870382) is (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one.
What is the SMILES notation for (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one?
The canonical SMILES for (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one is C/C(=N\[C@H](CC(=O)COC(C)C)C(F)(F)F)c1ccccc1.
What is the InChIKey of (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one?
The InChIKey is FFTHFKMESMZYJP-RVZJCZPVSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-11(2)22-10-14(21)9-15(16(17,18)19)20-12(3)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b20-12+/t15-/m1/s1.
What are the key properties of (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one?
(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one has a molecular weight of 315.33 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one is sourced from PubChem (CID 134870382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).