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

C10H12F3NO — CID 142991390

IUPACethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
SMILESCC.O=CC1=NC=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO.C2H6/c9-8(10,11)6-3-1-2-4-12-7(6)5-13;1-2/h2-5H,1H2;1-2H3
InChIKeyDEQMQXNERAFHJD-UHFFFAOYSA-N
MW219.21 g/mol
LogP3.06
Rot. Bonds1

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

ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde (PubChem CID 142991390) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde.

Molecular Properties

Compound Nameethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
PubChem CID142991390
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Nameethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
SMILESCC.O=CC1=NC=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO.C2H6/c9-8(10,11)6-3-1-2-4-12-7(6)5-13;1-2/h2-5H,1H2;1-2H3
InChIKeyDEQMQXNERAFHJD-UHFFFAOYSA-N
XLogP3.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methylimino-3-(trifluoromethyl)hex-3-enal
CID 144806680
6-(trifluoromethyl)-4H-azepine-7-carbaldehyde
CID 142991391

Frequently Asked Questions

What is the IUPAC name of ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The IUPAC name of ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde (CID 142991390) is ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde.
What is the SMILES notation for ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The canonical SMILES for ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde is CC.O=CC1=NC=CCC=C1C(F)(F)F.
What is the InChIKey of ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
The InChIKey is DEQMQXNERAFHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO.C2H6/c9-8(10,11)6-3-1-2-4-12-7(6)5-13;1-2/h2-5H,1H2;1-2H3.
What are the key properties of ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde?
ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde has a molecular weight of 219.21 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(trifluoromethyl)-4H-azepine-7-carbaldehyde is sourced from PubChem (CID 142991390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).