(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate

C9H8F3NO2 — CID 7016597

IUPAC(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
SMILES[NH3+][C@H](Cc1cc(F)c(F)cc1F)C(=O)[O-]
InChIInChI=1S/C9H8F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8H,2,13H2,(H,14,15)/t8-/m1/s1
InChIKeySWJFYJHCOWRRLR-MRVPVSSYSA-N
MW219.16 g/mol
LogP-0.99
Rot. Bonds3

About (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate

(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate (PubChem CID 7016597) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
PubChem CID7016597
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
SMILES[NH3+][C@H](Cc1cc(F)c(F)cc1F)C(=O)[O-]
InChIInChI=1S/C9H8F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8H,2,13H2,(H,14,15)/t8-/m1/s1
InChIKeySWJFYJHCOWRRLR-MRVPVSSYSA-N
XLogP-0.99
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2,4,5-trifluorophenyl)acetate
CID 102551693
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
CID 154575196
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
CID 118888699
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
2-bromo-3-(4-bromo-2,5-difluorophenyl)propanamide
CID 107608482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate (CID 7016597) is (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate is [NH3+][C@H](Cc1cc(F)c(F)cc1F)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate?
The InChIKey is SWJFYJHCOWRRLR-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8H,2,13H2,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate?
(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate has a molecular weight of 219.16 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 7016597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).