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

C12H13ClF3N3O — CID 107195385

IUPAC5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H13ClF3N3O/c13-9-4-6(17)3-8(11(18)20)10(9)19(7-1-2-7)5-12(14,15)16/h3-4,7H,1-2,5,17H2,(H2,18,20)
InChIKeyAJCBAHCTVPHYIT-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.55
Rot. Bonds4

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

5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide (PubChem CID 107195385) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide
PubChem CID107195385
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H13ClF3N3O/c13-9-4-6(17)3-8(11(18)20)10(9)19(7-1-2-7)5-12(14,15)16/h3-4,7H,1-2,5,17H2,(H2,18,20)
InChIKeyAJCBAHCTVPHYIT-UHFFFAOYSA-N
XLogP2.55
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.55
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide?
The IUPAC name of 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide (CID 107195385) is 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide?
The canonical SMILES for 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide is NC(=O)c1cc(N)cc(Cl)c1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide?
The InChIKey is AJCBAHCTVPHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c13-9-4-6(17)3-8(11(18)20)10(9)19(7-1-2-7)5-12(14,15)16/h3-4,7H,1-2,5,17H2,(H2,18,20).
What are the key properties of 5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide?
5-amino-3-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide has a molecular weight of 307.70 g/mol, XLogP of 2.55, 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-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzamide is sourced from PubChem (CID 107195385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).