2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide

C13H16FN3O — CID 55005001

IUPAC2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O/c1-9(2)16-13(18)8-17(3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyITCREGURLKFFBP-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.66
Rot. Bonds4

About 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide

2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide (PubChem CID 55005001) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
PubChem CID55005001
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O/c1-9(2)16-13(18)8-17(3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyITCREGURLKFFBP-UHFFFAOYSA-N
XLogP1.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-2-fluoro-N-methylanilino)-N-methylacetamide
CID 43657341
2-[2-fluoro-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-propan-2-ylacetamide
CID 78940649
2-(4-cyano-2-fluoro-N-methylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 133339045
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
2-[4-fluoro-N-methyl-2-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 55005090
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153
4-cyano-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475425
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide
CID 166269588
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide (CID 55005001) is 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1ccc(C#N)cc1F.
What is the InChIKey of 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The InChIKey is ITCREGURLKFFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)16-13(18)8-17(3)12-5-4-10(7-15)6-11(12)14/h4-6,9H,8H2,1-3H3,(H,16,18).
What are the key properties of 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide has a molecular weight of 249.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 55005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).