3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide

C12H14FN3O — CID 121330523

IUPAC3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)c(N)c1C(C)(C)C#N
InChIInChI=1S/C12H14FN3O/c1-6-4-7(11(16)17)9(13)10(15)8(6)12(2,3)5-14/h4H,15H2,1-3H3,(H2,16,17)
InChIKeyIMSIFCXABCUTLJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.62
Rot. Bonds2

About 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide

3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide (PubChem CID 121330523) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide
PubChem CID121330523
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)c(N)c1C(C)(C)C#N
InChIInChI=1S/C12H14FN3O/c1-6-4-7(11(16)17)9(13)10(15)8(6)12(2,3)5-14/h4H,15H2,1-3H3,(H2,16,17)
InChIKeyIMSIFCXABCUTLJ-UHFFFAOYSA-N
XLogP1.62
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide?
The IUPAC name of 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide (CID 121330523) is 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide?
The canonical SMILES for 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)c(N)c1C(C)(C)C#N.
What is the InChIKey of 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide?
The InChIKey is IMSIFCXABCUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-6-4-7(11(16)17)9(13)10(15)8(6)12(2,3)5-14/h4H,15H2,1-3H3,(H2,16,17).
What are the key properties of 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide?
3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide has a molecular weight of 235.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-cyanopropan-2-yl)-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 121330523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).