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

C9H9F2NO2 — CID 7015501

IUPAC(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate
SMILES[NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyRXNSEGYWKJUNMR-QMMMGPOBSA-N
MW201.17 g/mol
LogP-0.61
Rot. Bonds3

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

(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate (PubChem CID 7015501) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate
PubChem CID7015501
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate
SMILES[NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyRXNSEGYWKJUNMR-QMMMGPOBSA-N
XLogP-0.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-azaniumyl-3-(3,5-difluorophenyl)propanoate
CID 7084789
(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate
CID 9152249
3-(2,4-difluorophenyl)-3-hydroxypropanamide
CID 69415011
(2S)-2-(2,4-difluorophenyl)-3-hydroxypropanoic acid
CID 171716727
(2S)-2-azaniumyl-2-(2,5-difluorophenyl)acetate
CID 7019551
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456
(2,4-difluorophenyl)methanediol
CID 91089962
[(1S)-1-(2,4-difluorophenyl)ethyl]azanium chloride
CID 89251980
(2S)-2-(4-fluorophenyl)butanedioate
CID 6926195
(1S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-one
CID 101087572
2-(2,5-difluorophenyl)acetate
CID 6951702
2-(2,4-difluorophenyl)propanoyl chloride
CID 117047610

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate (CID 7015501) is (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate is [NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1F.
What is the InChIKey of (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate?
The InChIKey is RXNSEGYWKJUNMR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate?
(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate has a molecular weight of 201.17 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 7015501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).