4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine

C7H7ClF3N — CID 123757457

IUPAC4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC(Cl)C(C(F)(F)F)C1
InChIInChI=1S/C7H7ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-2,5-6,12H,3H2/b12-4+
InChIKeyZWXZRODQLZYCPQ-UUILKARUSA-N
MW197.59 g/mol
LogP2.75
Rot. Bonds

About 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine

4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine (PubChem CID 123757457) has the molecular formula C7H7ClF3N and a molecular weight of 197.59 g/mol. Its IUPAC name is 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine
PubChem CID123757457
Molecular FormulaC7H7ClF3N
Molecular Weight197.59 g/mol
Exact Mass197.02
IUPAC Name4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC(Cl)C(C(F)(F)F)C1
InChIInChI=1S/C7H7ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-2,5-6,12H,3H2/b12-4+
InChIKeyZWXZRODQLZYCPQ-UUILKARUSA-N
XLogP2.75
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine?
The IUPAC name of 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine (CID 123757457) is 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine.
What is the SMILES notation for 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine?
The canonical SMILES for 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine is [H]/N=C1\C=CC(Cl)C(C(F)(F)F)C1.
What is the InChIKey of 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine?
The InChIKey is ZWXZRODQLZYCPQ-UUILKARUSA-N. The full InChI is InChI=1S/C7H7ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-2,5-6,12H,3H2/b12-4+.
What are the key properties of 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine?
4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine has a molecular weight of 197.59 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(trifluoromethyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 123757457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).