[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate

C13H13F4NO3 — CID 129299723

IUPAC[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
SMILES[H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F4NO3/c14-10(6-18)5-11(19)7-21-12(20)8-1-3-9(4-2-8)13(15,16)17/h1-4,6,10-11,18-19H,5,7H2/b18-6+/t10-,11-/m0/s1
InChIKeyWBMXPPQTMGKDJT-WIJDNPILSA-N
MW307.24 g/mol
LogP2.60
Rot. Bonds6

About [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate

[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate (PubChem CID 129299723) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
PubChem CID129299723
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
SMILES[H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F4NO3/c14-10(6-18)5-11(19)7-21-12(20)8-1-3-9(4-2-8)13(15,16)17/h1-4,6,10-11,18-19H,5,7H2/b18-6+/t10-,11-/m0/s1
InChIKeyWBMXPPQTMGKDJT-WIJDNPILSA-N
XLogP2.60
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate
CID 129299960
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate
CID 129299926
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate (CID 129299723) is [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate is [H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate?
The InChIKey is WBMXPPQTMGKDJT-WIJDNPILSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-10(6-18)5-11(19)7-21-12(20)8-1-3-9(4-2-8)13(15,16)17/h1-4,6,10-11,18-19H,5,7H2/b18-6+/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate?
[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate has a molecular weight of 307.24 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 129299723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).