(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate

C11H10F5NO3 — CID 2303256

IUPAC(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@@](O)(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/t7-,9+/m1/s1
InChIKeyRVHCEJPQUXMKLX-APPZFPTMSA-N
MW299.19 g/mol
LogP-0.57
Rot. Bonds4

About (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate

(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate (PubChem CID 2303256) has the molecular formula C11H10F5NO3 and a molecular weight of 299.19 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
PubChem CID2303256
Molecular FormulaC11H10F5NO3
Molecular Weight299.19 g/mol
Exact Mass299.06
IUPAC Name(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@@](O)(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/t7-,9+/m1/s1
InChIKeyRVHCEJPQUXMKLX-APPZFPTMSA-N
XLogP-0.57
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
CID 2303258
(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
CID 132934571
1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
CID 14401239
bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
(2R,3R)-2-amino-4-chloro-4,4-difluoro-3-hydroxy-3-phenylbutanoic acid
CID 10611751
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
(2R)-2-azaniumyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 7128415
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
(2R,3S)-1,1,1-trifluoro-3-(methylamino)-2-phenylbutan-2-ol
CID 134960749

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate (CID 2303256) is (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate is [NH3+][C@H](C(=O)[O-])[C@@](O)(c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate?
The InChIKey is RVHCEJPQUXMKLX-APPZFPTMSA-N. The full InChI is InChI=1S/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/t7-,9+/m1/s1.
What are the key properties of (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate?
(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate has a molecular weight of 299.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate is sourced from PubChem (CID 2303256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).