ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine

C11H16F3N — CID 142546380

IUPACethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC/N=C/C1=CC(C(F)(F)F)=CCC1.CC
InChIInChI=1S/C9H10F3N.C2H6/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2/h4-6H,2-3H2,1H3;1-2H3/b13-6+;
InChIKeyBCJVRVGSHWKKRQ-AWFSDRIXSA-N
MW219.25 g/mol
LogP3.92
Rot. Bonds1

About ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine

ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 142546380) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound Nameethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID142546380
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Nameethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC/N=C/C1=CC(C(F)(F)F)=CCC1.CC
InChIInChI=1S/C9H10F3N.C2H6/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2/h4-6H,2-3H2,1H3;1-2H3/b13-6+;
InChIKeyBCJVRVGSHWKKRQ-AWFSDRIXSA-N
XLogP3.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine (CID 142546380) is ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine is C/N=C/C1=CC(C(F)(F)F)=CCC1.CC.
What is the InChIKey of ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is BCJVRVGSHWKKRQ-AWFSDRIXSA-N. The full InChI is InChI=1S/C9H10F3N.C2H6/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2/h4-6H,2-3H2,1H3;1-2H3/b13-6+;.
What are the key properties of ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine?
ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 219.25 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 142546380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).