2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid

C18H27FN2O3 — CID 18580994

IUPAC2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H27FN2O3/c1-3-5-6-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h7-10,13,16,20H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBSFYPAMJQCGQBS-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.41
Rot. Bonds11

About 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid

2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 18580994) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID18580994
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H27FN2O3/c1-3-5-6-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h7-10,13,16,20H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBSFYPAMJQCGQBS-UHFFFAOYSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 18580994) is 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid is CCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is BSFYPAMJQCGQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-3-5-6-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h7-10,13,16,20H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 338.42 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18580994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).