6-(trifluoromethyl)-4H-azepine-7-carbaldehyde

C8H6F3NO — CID 142991391

IUPAC6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
SMILESO=CC1=NC=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-4-12-7(6)5-13/h2-5H,1H2
InChIKeyVLSMJOBGJBHPJV-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.03
Rot. Bonds1

About 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde

6-(trifluoromethyl)-4H-azepine-7-carbaldehyde (PubChem CID 142991391) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde.

Molecular Properties

Compound Name6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
PubChem CID142991391
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
SMILESO=CC1=NC=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-4-12-7(6)5-13/h2-5H,1H2
InChIKeyVLSMJOBGJBHPJV-UHFFFAOYSA-N
XLogP2.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The IUPAC name of 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde (CID 142991391) is 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde.
What is the SMILES notation for 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The canonical SMILES for 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde is O=CC1=NC=CCC=C1C(F)(F)F.
What is the InChIKey of 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The InChIKey is VLSMJOBGJBHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-4-12-7(6)5-13/h2-5H,1H2.
What are the key properties of 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
6-(trifluoromethyl)-4H-azepine-7-carbaldehyde has a molecular weight of 189.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4H-azepine-7-carbaldehyde is sourced from PubChem (CID 142991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).