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

C16H13FN2O2 — CID 102816133

IUPACmethyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(F)cc(C#N)c1)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-8-11(10-18)7-13(17)9-14/h2-9,15,19H,1H3
InChIKeyVDKKXPVBXYREQM-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.02
Rot. Bonds4

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

methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate (PubChem CID 102816133) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
PubChem CID102816133
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(F)cc(C#N)c1)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-8-11(10-18)7-13(17)9-14/h2-9,15,19H,1H3
InChIKeyVDKKXPVBXYREQM-UHFFFAOYSA-N
XLogP3.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate
CID 102815971
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)acetate
CID 60993451
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928
methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate?
The IUPAC name of methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate (CID 102816133) is methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate?
The canonical SMILES for methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate is COC(=O)C(Nc1cc(F)cc(C#N)c1)c1ccccc1.
What is the InChIKey of methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate?
The InChIKey is VDKKXPVBXYREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-8-11(10-18)7-13(17)9-14/h2-9,15,19H,1H3.
What are the key properties of methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate?
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate has a molecular weight of 284.29 g/mol, XLogP of 3.02, 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)-2-phenylacetate is sourced from PubChem (CID 102816133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).