4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3 — CID 43264235

IUPAC4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3/c1-2-19(8-3-4-8)9-5-6-10(12(17)18)11(7-9)13(14,15)16/h5-8H,2-4H2,1H3,(H3,17,18)
InChIKeyWQLQPLCAOSWKTB-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.98
Rot. Bonds4

About 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide

4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43264235) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID43264235
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3/c1-2-19(8-3-4-8)9-5-6-10(12(17)18)11(7-9)13(14,15)16/h5-8H,2-4H2,1H3,(H3,17,18)
InChIKeyWQLQPLCAOSWKTB-UHFFFAOYSA-N
XLogP2.98
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.98
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 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide (CID 43264235) is 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)C2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is WQLQPLCAOSWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-2-19(8-3-4-8)9-5-6-10(12(17)18)11(7-9)13(14,15)16/h5-8H,2-4H2,1H3,(H3,17,18).
What are the key properties of 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 271.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43264235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).