(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride

C9H7ClF5NO2 — CID 131847496

IUPAC(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO2.ClH/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12;/h3H,1,15H2,(H,16,17);1H/t3-;/m0./s1
InChIKeyFBXSOVOYMDZAPX-DFWYDOINSA-N
MW291.60 g/mol
LogP1.76
Rot. Bonds3

About (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride (PubChem CID 131847496) has the molecular formula C9H7ClF5NO2 and a molecular weight of 291.60 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride
PubChem CID131847496
Molecular FormulaC9H7ClF5NO2
Molecular Weight291.60 g/mol
Exact Mass291.01
IUPAC Name(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO2.ClH/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12;/h3H,1,15H2,(H,16,17);1H/t3-;/m0./s1
InChIKeyFBXSOVOYMDZAPX-DFWYDOINSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride (CID 131847496) is (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride is Cl.N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride?
The InChIKey is FBXSOVOYMDZAPX-DFWYDOINSA-N. The full InChI is InChI=1S/C9H6F5NO2.ClH/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12;/h3H,1,15H2,(H,16,17);1H/t3-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride has a molecular weight of 291.60 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 131847496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).