(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate

C8H7F2NO2 — CID 7019553

IUPAC(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C8H7F2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1
InChIKeyMPMRMNOQJFWMMA-ZETCQYMHSA-N
MW187.14 g/mol
LogP-1.00
Rot. Bonds2

About (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate

(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate (PubChem CID 7019553) has the molecular formula C8H7F2NO2 and a molecular weight of 187.14 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate
PubChem CID7019553
Molecular FormulaC8H7F2NO2
Molecular Weight187.14 g/mol
Exact Mass187.04
IUPAC Name(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C8H7F2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1
InChIKeyMPMRMNOQJFWMMA-ZETCQYMHSA-N
XLogP-1.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.14
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate?
The IUPAC name of (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate (CID 7019553) is (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate.
What is the SMILES notation for (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate?
The canonical SMILES for (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate is [NH3+][C@H](C(=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate?
The InChIKey is MPMRMNOQJFWMMA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7F2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate?
(2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate has a molecular weight of 187.14 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-(3,4-difluorophenyl)acetate is sourced from PubChem (CID 7019553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).