N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide

C12H15F3N2 — CID 146359518

IUPACN'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide
SMILESC/N=C(\C)NC1=CCC(C(F)(F)F)=CC=C1C
InChIInChI=1S/C12H15F3N2/c1-8-4-5-10(12(13,14)15)6-7-11(8)17-9(2)16-3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyNALHWCQKBCWAAH-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.35
Rot. Bonds1

About N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide

N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide (PubChem CID 146359518) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide
PubChem CID146359518
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC NameN'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide
SMILESC/N=C(\C)NC1=CCC(C(F)(F)F)=CC=C1C
InChIInChI=1S/C12H15F3N2/c1-8-4-5-10(12(13,14)15)6-7-11(8)17-9(2)16-3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyNALHWCQKBCWAAH-UHFFFAOYSA-N
XLogP3.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.35
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 N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide?
The IUPAC name of N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide (CID 146359518) is N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide.
What is the SMILES notation for N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide?
The canonical SMILES for N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide is C/N=C(\C)NC1=CCC(C(F)(F)F)=CC=C1C.
What is the InChIKey of N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide?
The InChIKey is NALHWCQKBCWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-8-4-5-10(12(13,14)15)6-7-11(8)17-9(2)16-3/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide?
N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide has a molecular weight of 244.26 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[7-methyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethanimidamide is sourced from PubChem (CID 146359518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).