methyl 2-(3-fluoro-2-methylanilino)butanoate

C12H16FNO2 — CID 79118150

IUPACmethyl 2-(3-fluoro-2-methylanilino)butanoate
SMILESCCC(Nc1cccc(F)c1C)C(=O)OC
InChIInChI=1S/C12H16FNO2/c1-4-10(12(15)16-3)14-11-7-5-6-9(13)8(11)2/h5-7,10,14H,4H2,1-3H3
InChIKeyHFQFJTZYZUMIQO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-(3-fluoro-2-methylanilino)butanoate

methyl 2-(3-fluoro-2-methylanilino)butanoate (PubChem CID 79118150) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 2-(3-fluoro-2-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-2-methylanilino)butanoate
PubChem CID79118150
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 2-(3-fluoro-2-methylanilino)butanoate
SMILESCCC(Nc1cccc(F)c1C)C(=O)OC
InChIInChI=1S/C12H16FNO2/c1-4-10(12(15)16-3)14-11-7-5-6-9(13)8(11)2/h5-7,10,14H,4H2,1-3H3
InChIKeyHFQFJTZYZUMIQO-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
ethyl 2-(3-fluoro-2-methylanilino)-2-phenylacetate
CID 103715582
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
2-(2,3-difluoroanilino)butanamide
CID 62900030
methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
2-(2-fluoroanilino)butanamide
CID 60995502
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
CID 115352467

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-2-methylanilino)butanoate?
The IUPAC name of methyl 2-(3-fluoro-2-methylanilino)butanoate (CID 79118150) is methyl 2-(3-fluoro-2-methylanilino)butanoate.
What is the SMILES notation for methyl 2-(3-fluoro-2-methylanilino)butanoate?
The canonical SMILES for methyl 2-(3-fluoro-2-methylanilino)butanoate is CCC(Nc1cccc(F)c1C)C(=O)OC.
What is the InChIKey of methyl 2-(3-fluoro-2-methylanilino)butanoate?
The InChIKey is HFQFJTZYZUMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-4-10(12(15)16-3)14-11-7-5-6-9(13)8(11)2/h5-7,10,14H,4H2,1-3H3.
What are the key properties of methyl 2-(3-fluoro-2-methylanilino)butanoate?
methyl 2-(3-fluoro-2-methylanilino)butanoate has a molecular weight of 225.26 g/mol, XLogP of 2.50, 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-2-methylanilino)butanoate is sourced from PubChem (CID 79118150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).