methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate

C13H15FN2O2 — CID 102815971

IUPACmethyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(F)cc(C#N)c1)C(C)C
InChIInChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18-3)16-11-5-9(7-15)4-10(14)6-11/h4-6,8,12,16H,1-3H3
InChIKeyIQXYYFULZNRRMI-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate

methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate (PubChem CID 102815971) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate
PubChem CID102815971
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namemethyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(F)cc(C#N)c1)C(C)C
InChIInChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18-3)16-11-5-9(7-15)4-10(14)6-11/h4-6,8,12,16H,1-3H3
InChIKeyIQXYYFULZNRRMI-UHFFFAOYSA-N
XLogP2.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
3-fluoro-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 102815767
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
1-N,3-N-bis(3-cyano-5-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157181
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
3-fluoro-5-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 102815738
3-fluoro-5-(1-pyridin-2-ylethylamino)benzonitrile
CID 102815363
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate?
The IUPAC name of methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate (CID 102815971) is methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate is COC(=O)C(Nc1cc(F)cc(C#N)c1)C(C)C.
What is the InChIKey of methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate?
The InChIKey is IQXYYFULZNRRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18-3)16-11-5-9(7-15)4-10(14)6-11/h4-6,8,12,16H,1-3H3.
What are the key properties of methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate?
methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate has a molecular weight of 250.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate is sourced from PubChem (CID 102815971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).