ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate

C16H24FNO2 — CID 79050057

IUPACethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
SMILESCCCC(C)C(Nc1cc(C)cc(F)c1)C(=O)OCC
InChIInChI=1S/C16H24FNO2/c1-5-7-12(4)15(16(19)20-6-2)18-14-9-11(3)8-13(17)10-14/h8-10,12,15,18H,5-7H2,1-4H3
InChIKeyIXICKDQSKJBMHH-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.91
Rot. Bonds7

About ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate

ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate (PubChem CID 79050057) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
PubChem CID79050057
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Nameethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
SMILESCCCC(C)C(Nc1cc(C)cc(F)c1)C(=O)OCC
InChIInChI=1S/C16H24FNO2/c1-5-7-12(4)15(16(19)20-6-2)18-14-9-11(3)8-13(17)10-14/h8-10,12,15,18H,5-7H2,1-4H3
InChIKeyIXICKDQSKJBMHH-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
2-(3-fluoro-5-methylanilino)-N-propylpropanamide
CID 79055254
ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
CID 79049579
methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
CID 79049650
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)hexanamide
CID 103950769
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate?
The IUPAC name of ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate (CID 79050057) is ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate?
The canonical SMILES for ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate is CCCC(C)C(Nc1cc(C)cc(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate?
The InChIKey is IXICKDQSKJBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-5-7-12(4)15(16(19)20-6-2)18-14-9-11(3)8-13(17)10-14/h8-10,12,15,18H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate?
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate has a molecular weight of 281.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate is sourced from PubChem (CID 79050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).