2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid

C10H8F5NO2 — CID 90840145

IUPAC2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid
SMILESC[C@H](NCC(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c1-3(16-2-4(17)18)5-6(11)8(13)10(15)9(14)7(5)12/h3,16H,2H2,1H3,(H,17,18)/t3-/m0/s1
InChIKeySBMQGFQQTQRNIE-VKHMYHEASA-N
MW269.17 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid

2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid (PubChem CID 90840145) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid
PubChem CID90840145
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid
SMILESC[C@H](NCC(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c1-3(16-2-4(17)18)5-6(11)8(13)10(15)9(14)7(5)12/h3,16H,2H2,1H3,(H,17,18)/t3-/m0/s1
InChIKeySBMQGFQQTQRNIE-VKHMYHEASA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.12
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 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid (CID 90840145) is 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid is C[C@H](NCC(=O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid?
The InChIKey is SBMQGFQQTQRNIE-VKHMYHEASA-N. The full InChI is InChI=1S/C10H8F5NO2/c1-3(16-2-4(17)18)5-6(11)8(13)10(15)9(14)7(5)12/h3,16H,2H2,1H3,(H,17,18)/t3-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid?
2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid has a molecular weight of 269.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 90840145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).