(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde

C9H8ClF3O2 — CID 168799453

IUPAC(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CC(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3O2/c10-8-5(3-14)1-7(9(11,12)13)2-6(8)4-15/h3-4,7,14H,1-2H2/b5-3+
InChIKeyMBWMSUFAHVAJPQ-HWKANZROSA-N
MW240.61 g/mol
LogP3.09
Rot. Bonds1

About (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde

(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde (PubChem CID 168799453) has the molecular formula C9H8ClF3O2 and a molecular weight of 240.61 g/mol. Its IUPAC name is (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde
PubChem CID168799453
Molecular FormulaC9H8ClF3O2
Molecular Weight240.61 g/mol
Exact Mass240.02
IUPAC Name(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CC(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3O2/c10-8-5(3-14)1-7(9(11,12)13)2-6(8)4-15/h3-4,7,14H,1-2H2/b5-3+
InChIKeyMBWMSUFAHVAJPQ-HWKANZROSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde (CID 168799453) is (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde is O=CC1=C(Cl)/C(=C/O)CC(C(F)(F)F)C1.
What is the InChIKey of (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The InChIKey is MBWMSUFAHVAJPQ-HWKANZROSA-N. The full InChI is InChI=1S/C9H8ClF3O2/c10-8-5(3-14)1-7(9(11,12)13)2-6(8)4-15/h3-4,7,14H,1-2H2/b5-3+.
What are the key properties of (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde?
(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde has a molecular weight of 240.61 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 168799453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).