methyl 2-(3-fluoro-5-methylanilino)pentanoate

C13H18FNO2 — CID 79050514

IUPACmethyl 2-(3-fluoro-5-methylanilino)pentanoate
SMILESCCCC(Nc1cc(C)cc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-5-12(13(16)17-3)15-11-7-9(2)6-10(14)8-11/h6-8,12,15H,4-5H2,1-3H3
InChIKeyCHQNZFAEGVCSQU-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-(3-fluoro-5-methylanilino)pentanoate

methyl 2-(3-fluoro-5-methylanilino)pentanoate (PubChem CID 79050514) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-(3-fluoro-5-methylanilino)pentanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-5-methylanilino)pentanoate
PubChem CID79050514
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-(3-fluoro-5-methylanilino)pentanoate
SMILESCCCC(Nc1cc(C)cc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-5-12(13(16)17-3)15-11-7-9(2)6-10(14)8-11/h6-8,12,15H,4-5H2,1-3H3
InChIKeyCHQNZFAEGVCSQU-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
CID 79049650
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
CID 79049579
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
methyl 2-anilinopentanoate
CID 60992581
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
methyl 2-(3,5-difluoroanilino)non-8-enoate
CID 66915358
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate
CID 83041235
methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
CID 70159557
methyl 2-(3-fluoro-5-methylanilino)-2-propylpentanoate
CID 79049647

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-5-methylanilino)pentanoate?
The IUPAC name of methyl 2-(3-fluoro-5-methylanilino)pentanoate (CID 79050514) is methyl 2-(3-fluoro-5-methylanilino)pentanoate.
What is the SMILES notation for methyl 2-(3-fluoro-5-methylanilino)pentanoate?
The canonical SMILES for methyl 2-(3-fluoro-5-methylanilino)pentanoate is CCCC(Nc1cc(C)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-fluoro-5-methylanilino)pentanoate?
The InChIKey is CHQNZFAEGVCSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-5-12(13(16)17-3)15-11-7-9(2)6-10(14)8-11/h6-8,12,15H,4-5H2,1-3H3.
What are the key properties of methyl 2-(3-fluoro-5-methylanilino)pentanoate?
methyl 2-(3-fluoro-5-methylanilino)pentanoate has a molecular weight of 239.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-5-methylanilino)pentanoate is sourced from PubChem (CID 79050514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).