4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine

C7H5F3N2 — CID 143271066

IUPAC4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C(F)(F)F)=C\C1=N/[H]
InChIInChI=1S/C7H5F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,11-12H/b11-5+,12-6+
InChIKeyPISUCXVUHKVKEG-YDWXAUTNSA-N
MW174.12 g/mol
LogP2.08
Rot. Bonds

About 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine

4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 143271066) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID143271066
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C(F)(F)F)=C\C1=N/[H]
InChIInChI=1S/C7H5F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,11-12H/b11-5+,12-6+
InChIKeyPISUCXVUHKVKEG-YDWXAUTNSA-N
XLogP2.08
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Methylenecyclohexa-2,4-dienimine
CID 10909510
6-(Difluoromethylidene)cyclohexa-2,4-dien-1-imine
CID 10419267
3,5-Cyclohexadiene-1,2-diimine
CID 5475975
5-Diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 19748478
4-Fluorocyclohexa-2,4-dien-1-imine
CID 70294279
4,5-Difluorocyclohexa-3,5-diene-1,2-diimine
CID 70303232
6,6-Difluorocyclohexa-2,4-dien-1-imine
CID 70342878
(6,6-Difluorocyclohexa-2,4-dien-1-ylidene)azanium iodide
CID 88277875
3,4-Difluoro-6-methylidenecyclohexa-2,4-dien-1-imine
CID 89255212
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)cyclohexa-3,5-diene-1,2-diimine
CID 89555599
3,4-Difluorocyclohexa-3,5-diene-1,2-diimine
CID 117916617
(3E,5Z)-3-(trifluoromethyl)hepta-3,5-dien-2-imine
CID 122417254

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine (CID 143271066) is 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(C(F)(F)F)=C\C1=N/[H].
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is PISUCXVUHKVKEG-YDWXAUTNSA-N. The full InChI is InChI=1S/C7H5F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,11-12H/b11-5+,12-6+.
What are the key properties of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine?
4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 174.12 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143271066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).