[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium

C9H10F2NO2+ — CID 20769065

IUPAC[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
SMILES[NH3+]C(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/p+1
InChIKeyPRAWYXDDKCVZTL-UHFFFAOYSA-O
MW202.18 g/mol
LogP0.20
Rot. Bonds3

About [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium

[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 20769065) has the molecular formula C9H10F2NO2+ and a molecular weight of 202.18 g/mol. Its IUPAC name is [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
PubChem CID20769065
Molecular FormulaC9H10F2NO2+
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
SMILES[NH3+]C(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/p+1
InChIKeyPRAWYXDDKCVZTL-UHFFFAOYSA-O
XLogP0.20
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
CID 139070285
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343871
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
CID 170770426

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium (CID 20769065) is [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium is [NH3+]C(Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is PRAWYXDDKCVZTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/p+1.
What are the key properties of [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium?
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 202.18 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 20769065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).