3-ethyl-2-(4-fluoroanilino)pentanoic acid

C13H18FNO2 — CID 61317713

IUPAC3-ethyl-2-(4-fluoroanilino)pentanoic acid
SMILESCCC(CC)C(Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyVTXRSKIGMMVMPE-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.13
Rot. Bonds6

About 3-ethyl-2-(4-fluoroanilino)pentanoic acid

3-ethyl-2-(4-fluoroanilino)pentanoic acid (PubChem CID 61317713) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-ethyl-2-(4-fluoroanilino)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-2-(4-fluoroanilino)pentanoic acid
PubChem CID61317713
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-ethyl-2-(4-fluoroanilino)pentanoic acid
SMILESCCC(CC)C(Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyVTXRSKIGMMVMPE-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromoanilino)-3-ethylpentanoic acid
CID 61318709
3-ethyl-2-(3-fluoroanilino)pentanoic acid
CID 61319324
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744
3-(4-fluoroanilino)pentanamide
CID 76725039
2-(4-chloroanilino)-3-(4-fluorophenyl)-1-phenylpentan-1-one
CID 135010165
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
2-(5-ethylthiophen-2-yl)-2-(4-fluoroanilino)acetic acid
CID 62345224
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
N-(4-fluorophenyl)-2-[4-(2-methylpropanoylamino)anilino]butanamide
CID 42926088

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-fluoroanilino)pentanoic acid?
The IUPAC name of 3-ethyl-2-(4-fluoroanilino)pentanoic acid (CID 61317713) is 3-ethyl-2-(4-fluoroanilino)pentanoic acid.
What is the SMILES notation for 3-ethyl-2-(4-fluoroanilino)pentanoic acid?
The canonical SMILES for 3-ethyl-2-(4-fluoroanilino)pentanoic acid is CCC(CC)C(Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-ethyl-2-(4-fluoroanilino)pentanoic acid?
The InChIKey is VTXRSKIGMMVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-ethyl-2-(4-fluoroanilino)pentanoic acid?
3-ethyl-2-(4-fluoroanilino)pentanoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-fluoroanilino)pentanoic acid is sourced from PubChem (CID 61317713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).