2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide

C9H17F3N2 — CID 63176665

IUPAC2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide
SMILES[H]/N=C(\C(C)C)N(CCC)CC(F)(F)F
InChIInChI=1S/C9H17F3N2/c1-4-5-14(6-9(10,11)12)8(13)7(2)3/h7,13H,4-6H2,1-3H3/b13-8+
InChIKeyXORNPOSPHDIIPB-MDWZMJQESA-N
MW210.24 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide

2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide (PubChem CID 63176665) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide.

Molecular Properties

Compound Name2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide
PubChem CID63176665
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC Name2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide
SMILES[H]/N=C(\C(C)C)N(CCC)CC(F)(F)F
InChIInChI=1S/C9H17F3N2/c1-4-5-14(6-9(10,11)12)8(13)7(2)3/h7,13H,4-6H2,1-3H3/b13-8+
InChIKeyXORNPOSPHDIIPB-MDWZMJQESA-N
XLogP2.89
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide?
The IUPAC name of 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide (CID 63176665) is 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide.
What is the SMILES notation for 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide?
The canonical SMILES for 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide is [H]/N=C(\C(C)C)N(CCC)CC(F)(F)F.
What is the InChIKey of 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide?
The InChIKey is XORNPOSPHDIIPB-MDWZMJQESA-N. The full InChI is InChI=1S/C9H17F3N2/c1-4-5-14(6-9(10,11)12)8(13)7(2)3/h7,13H,4-6H2,1-3H3/b13-8+.
What are the key properties of 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide?
2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide has a molecular weight of 210.24 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanimidamide is sourced from PubChem (CID 63176665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).