methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate

C15H22FNO2 — CID 79049650

IUPACmethyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)Nc1cc(C)cc(F)c1
InChIInChI=1S/C15H22FNO2/c1-10-6-11(16)8-12(7-10)17-13(14(18)19-5)9-15(2,3)4/h6-8,13,17H,9H2,1-5H3
InChIKeyHNYAUJVFPJGBQG-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate

methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate (PubChem CID 79049650) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
PubChem CID79049650
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)Nc1cc(C)cc(F)c1
InChIInChI=1S/C15H22FNO2/c1-10-6-11(16)8-12(7-10)17-13(14(18)19-5)9-15(2,3)4/h6-8,13,17H,9H2,1-5H3
InChIKeyHNYAUJVFPJGBQG-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
2-(3-fluoroanilino)-4,4-dimethylpentanamide
CID 55156390
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
2-(4-fluoroanilino)-4,4-dimethylpentanamide
CID 55156388
ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
CID 79049579
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate (CID 79049650) is methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate is COC(=O)C(CC(C)(C)C)Nc1cc(C)cc(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate?
The InChIKey is HNYAUJVFPJGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10-6-11(16)8-12(7-10)17-13(14(18)19-5)9-15(2,3)4/h6-8,13,17H,9H2,1-5H3.
What are the key properties of methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate?
methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate has a molecular weight of 267.34 g/mol, XLogP of 3.52, 4 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)-4,4-dimethylpentanoate is sourced from PubChem (CID 79049650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).