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

C12H15ClF3N3 — CID 55078193

IUPAC5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H15ClF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(13)5-9(10)11(17)18/h3-5,7H,6H2,1-2H3,(H3,17,18)
InChIKeyTVIBJZWKFDTJDA-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.40
Rot. Bonds4

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

5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 55078193) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID55078193
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC Name5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H15ClF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(13)5-9(10)11(17)18/h3-5,7H,6H2,1-2H3,(H3,17,18)
InChIKeyTVIBJZWKFDTJDA-UHFFFAOYSA-N
XLogP3.40
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 55078193) is 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1N(CC(F)(F)F)C(C)C.
What is the InChIKey of 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is TVIBJZWKFDTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(13)5-9(10)11(17)18/h3-5,7H,6H2,1-2H3,(H3,17,18).
What are the key properties of 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 293.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 55078193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).