4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid

C13H18FNO2 — CID 115219795

IUPAC4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
SMILESCc1cc(N(C)CC(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2/c1-9(6-13(16)17)8-15(3)11-4-5-12(14)10(2)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,17)
InChIKeyFJXZIYMAZOMJGE-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.68
Rot. Bonds5

About 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid

4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid (PubChem CID 115219795) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
PubChem CID115219795
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
SMILESCc1cc(N(C)CC(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2/c1-9(6-13(16)17)8-15(3)11-4-5-12(14)10(2)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,17)
InChIKeyFJXZIYMAZOMJGE-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
CID 115214678
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350847
5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62965611

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid (CID 115219795) is 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid is Cc1cc(N(C)CC(C)CC(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid?
The InChIKey is FJXZIYMAZOMJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(6-13(16)17)8-15(3)11-4-5-12(14)10(2)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid?
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 115219795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).