5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide

C12H15ClF3N3O — CID 107195391

IUPAC5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide
SMILESCC(C)N(CC(F)(F)F)c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C12H15ClF3N3O/c1-6(2)19(5-12(14,15)16)10-8(11(18)20)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3,(H2,18,20)
InChIKeySHHXSGSIIRYCPX-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.80
Rot. Bonds4

About 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide

5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide (PubChem CID 107195391) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide
PubChem CID107195391
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide
SMILESCC(C)N(CC(F)(F)F)c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C12H15ClF3N3O/c1-6(2)19(5-12(14,15)16)10-8(11(18)20)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3,(H2,18,20)
InChIKeySHHXSGSIIRYCPX-UHFFFAOYSA-N
XLogP2.80
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.80
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 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide?
The IUPAC name of 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide (CID 107195391) is 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide?
The canonical SMILES for 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide is CC(C)N(CC(F)(F)F)c1c(Cl)cc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide?
The InChIKey is SHHXSGSIIRYCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-6(2)19(5-12(14,15)16)10-8(11(18)20)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3,(H2,18,20).
What are the key properties of 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide?
5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide has a molecular weight of 309.72 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzamide is sourced from PubChem (CID 107195391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).