2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid

C12H16FNO2 — CID 114999043

IUPAC2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-4-14(12(2,3)11(15)16)10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyZHDPWVZXUUFAQN-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.52
Rot. Bonds4

About 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid

2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid (PubChem CID 114999043) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
PubChem CID114999043
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-4-14(12(2,3)11(15)16)10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyZHDPWVZXUUFAQN-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 79513921
1-ethyl-3-(3-fluorophenyl)-1,3-dimethylurea
CID 116655437
methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79621537
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705
4-(N-ethyl-3-fluoroanilino)thiophene-2-carboxylic acid
CID 113403969
2-[(2-bromo-5-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62825454
3-(3-fluoro-N-methylanilino)-2,2-dimethyl-1-phenylpropan-1-one
CID 63193607
N-ethyl-N-(3-fluorophenyl)-3-sulfanylpropanamide
CID 107027159
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
1-(3-fluoro-N-methylanilino)butan-2-one
CID 62038249

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid (CID 114999043) is 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid is CCN(c1cccc(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The InChIKey is ZHDPWVZXUUFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-4-14(12(2,3)11(15)16)10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 114999043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).