(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid

C11H13F2NO2 — CID 93280142

IUPAC(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid
SMILESCCN[C@](C)(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H13F2NO2/c1-3-14-11(2,10(15)16)9-7(12)5-4-6-8(9)13/h4-6,14H,3H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWRFJLWZFERNNFT-NSHDSACASA-N
MW229.23 g/mol
LogP1.87
Rot. Bonds4

About (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid

(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid (PubChem CID 93280142) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid
PubChem CID93280142
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid
SMILESCCN[C@](C)(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H13F2NO2/c1-3-14-11(2,10(15)16)9-7(12)5-4-6-8(9)13/h4-6,14H,3H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWRFJLWZFERNNFT-NSHDSACASA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231
2-(2,6-difluorophenyl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 66206579
(2S)-2-(2-chlorophenyl)-2-(ethylamino)propanoic acid
CID 93280138
2-(diethylamino)-2-(2,6-difluorophenyl)propanoic acid
CID 43803617
methyl 2-(2,6-difluorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895287
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040
ethyl 2-(2,6-difluorophenyl)-2-(2-methoxyethylamino)propanoate
CID 62539749
2-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 84733376
2-(2,5-dichlorophenyl)-2-(ethylamino)propanoic acid
CID 43753845
2-(ethylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 116566057
methyl 2-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid (CID 93280142) is (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid is CCN[C@](C)(C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid?
The InChIKey is WRFJLWZFERNNFT-NSHDSACASA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-14-11(2,10(15)16)9-7(12)5-4-6-8(9)13/h4-6,14H,3H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid?
(2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-difluorophenyl)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 93280142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).