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

C9H3F8NO2 — CID 155142224

IUPAC(2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESN[C@](F)(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F8NO2/c10-2-1(3(11)5(13)6(14)4(2)12)8(15,16)9(17,18)7(19)20/h18H2,(H,19,20)/t9-/m1/s1
InChIKeyAKFLXEQTTOMYMN-SECBINFHSA-N
MW309.11 g/mol
LogP2.18
Rot. Bonds3

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

(2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (PubChem CID 155142224) has the molecular formula C9H3F8NO2 and a molecular weight of 309.11 g/mol. Its IUPAC name is (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
PubChem CID155142224
Molecular FormulaC9H3F8NO2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name(2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESN[C@](F)(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F8NO2/c10-2-1(3(11)5(13)6(14)4(2)12)8(15,16)9(17,18)7(19)20/h18H2,(H,19,20)/t9-/m1/s1
InChIKeyAKFLXEQTTOMYMN-SECBINFHSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.18
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-Pentafluoro-DL-phenylalanine
CID 2735935
Pentafluorophenylalanine, L-
CID 2761496
Pentafluorophenylalanine, D-
CID 6992999
(2S)-2-(difluoroamino)-2,3,3-trifluoro-3-phenylpropanoic acid
CID 53752625
Trifluorophenylalanine
CID 129710275
3-(2,3,4,5,6-Pentafluorophenyl)-l-alaninehydrochloride
CID 131847496
2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
CID 156022790
CID 6992998
CID 6992998
CID 7015671
CID 7015671
(S)-2-Amino-4-(perfluorophenyl)butanoic acid
CID 11358659
2-Amino-2-(2,3,4,5,6-pentafluorophenyl)acetic acid
CID 22169795
2-Amino-3-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 22326238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (CID 155142224) is (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is N[C@](F)(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The InChIKey is AKFLXEQTTOMYMN-SECBINFHSA-N. The full InChI is InChI=1S/C9H3F8NO2/c10-2-1(3(11)5(13)6(14)4(2)12)8(15,16)9(17,18)7(19)20/h18H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
(2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid has a molecular weight of 309.11 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2,3,3-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is sourced from PubChem (CID 155142224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).