1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine

C9H10F3N — CID 118422299

IUPAC1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2,4-5,7,13H,3H2,1H3/b13-6+
InChIKeyCQODGUBQXYUBEM-AWNIVKPZSA-N
MW189.18 g/mol
LogP3.09
Rot. Bonds1

About 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine

1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine (PubChem CID 118422299) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine
PubChem CID118422299
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2,4-5,7,13H,3H2,1H3/b13-6+
InChIKeyCQODGUBQXYUBEM-AWNIVKPZSA-N
XLogP3.09
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine?
The IUPAC name of 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine (CID 118422299) is 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine.
What is the SMILES notation for 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine?
The canonical SMILES for 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine is [H]/N=C(\C)C1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine?
The InChIKey is CQODGUBQXYUBEM-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2,4-5,7,13H,3H2,1H3/b13-6+.
What are the key properties of 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine?
1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine has a molecular weight of 189.18 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine is sourced from PubChem (CID 118422299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).