4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid

C18H26F2N2O3 — CID 18581132

IUPAC4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUAMVQSCENRIJKN-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.55
Rot. Bonds11

About 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid

4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid (PubChem CID 18581132) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
PubChem CID18581132
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUAMVQSCENRIJKN-UHFFFAOYSA-N
XLogP3.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid (CID 18581132) is 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid is CCCCC(CC)CNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The InChIKey is UAMVQSCENRIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid has a molecular weight of 356.41 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).