2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid

C12H16FNO3 — CID 116502018

IUPAC2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOUGUWUPFQJQSCU-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.97
Rot. Bonds6

About 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid

2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid (PubChem CID 116502018) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
PubChem CID116502018
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOUGUWUPFQJQSCU-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
3-ethyl-2-(4-fluoroanilino)pentanoic acid
CID 61317713
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
N-(4-fluorophenyl)-2-(1-methoxypropan-2-ylamino)acetamide
CID 43179600
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid (CID 116502018) is 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid is COCC(C)C(Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid?
The InChIKey is OUGUWUPFQJQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid?
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 116502018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).