(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride

C9H9ClF3NO2 — CID 162344590

IUPAC(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@H](CC(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H8F3NO2.ClH/c10-4-1-2-5(11)9(12)8(4)6(13)3-7(14)15;/h1-2,6H,3,13H2,(H,14,15);1H/t6-;/m1./s1
InChIKeyFAFOOOBXBBAKIC-FYZOBXCZSA-N
MW255.62 g/mol
LogP2.00
Rot. Bonds3

About (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride

(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride (PubChem CID 162344590) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
PubChem CID162344590
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@H](CC(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H8F3NO2.ClH/c10-4-1-2-5(11)9(12)8(4)6(13)3-7(14)15;/h1-2,6H,3,13H2,(H,14,15);1H/t6-;/m1./s1
InChIKeyFAFOOOBXBBAKIC-FYZOBXCZSA-N
XLogP2.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
3-amino-3-(2-chloro-6-fluoro-3-hydroxyphenyl)propanoic acid
CID 84796514
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
CID 117341512
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117451112
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride (CID 162344590) is (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride is Cl.N[C@H](CC(=O)O)c1c(F)ccc(F)c1F.
What is the InChIKey of (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride?
The InChIKey is FAFOOOBXBBAKIC-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H8F3NO2.ClH/c10-4-1-2-5(11)9(12)8(4)6(13)3-7(14)15;/h1-2,6H,3,13H2,(H,14,15);1H/t6-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride?
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride has a molecular weight of 255.62 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 162344590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).