4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate

C16H18F5NO3 — CID 3236786

IUPAC4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F5NO3/c1-11-3-5-12(6-4-11)22-13(23)7-8-14(24)25-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3,(H,22,23)
InChIKeyMJQJVZDOGXHJEL-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.23
Rot. Bonds8

About 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate

4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate (PubChem CID 3236786) has the molecular formula C16H18F5NO3 and a molecular weight of 367.31 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate
PubChem CID3236786
Molecular FormulaC16H18F5NO3
Molecular Weight367.31 g/mol
Exact Mass367.12
IUPAC Name4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F5NO3/c1-11-3-5-12(6-4-11)22-13(23)7-8-14(24)25-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3,(H,22,23)
InChIKeyMJQJVZDOGXHJEL-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate with MolForge

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Related Compounds

Ethyl 1-[3-oxo-3-(4-toluidino)propyl]-4-piperidinecarboxylate
CID 772564
4-Oxo-4-(p-tolylamino)butanoic acid
CID 675566
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
2,2,3,3-tetrafluoropropyl 3-[N-(4-methylphenyl)carbamoyl]propanoate
CID 2832939
2,2,3,3-Tetrafluoropropyl 4-(2-fluoroanilino)-4-oxobutanoate
CID 3941061
2,2,3,3-Tetrafluoropropyl 4-[(2,4-difluorophenyl)amino]-4-oxobutanoate
CID 582095
N-(3-Trifluoromethyl-phenyl)-succinamic acid
CID 306262
3-[(4-Hexylphenyl)carbamoyl]propanoic acid
CID 23635854
4-[(3-Fluoro-2-methylphenyl)amino]-4-oxobutanoic acid
CID 977429
methylethyl 3-[N-(4-fluorophenyl)carbamoyl]propanoate
CID 4234152
4,4,5,5,5-Pentafluoropentyl 4-oxo-4-(phenylamino)butanoate
CID 1900661
2,2,3,3-tetrafluoropropyl 3-[N-(4-acetylphenyl)carbamoyl]propanoate
CID 2245390

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate (CID 3236786) is 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate?
The InChIKey is MJQJVZDOGXHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5NO3/c1-11-3-5-12(6-4-11)22-13(23)7-8-14(24)25-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate?
4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate has a molecular weight of 367.31 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 4-(4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 3236786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).