3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid

C13H17F2NO2 — CID 82317923

IUPAC3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyWOXAARGZMUQHME-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.90
Rot. Bonds6

About 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid

3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317923) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317923
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyWOXAARGZMUQHME-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
1-(3,4-difluorophenyl)-2-[ethyl(propyl)amino]propan-1-one
CID 43795368

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid (CID 82317923) is 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is WOXAARGZMUQHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid?
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).