5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde

C8H10FNO — CID 142818425

IUPAC5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
SMILESCC1CN=C(C=O)C=C(F)C1
InChIInChI=1S/C8H10FNO/c1-6-2-7(9)3-8(5-11)10-4-6/h3,5-6H,2,4H2,1H3
InChIKeyBVIIIAQRXWUEME-UHFFFAOYSA-N
MW155.17 g/mol
LogP1.52
Rot. Bonds1

About 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde

5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde (PubChem CID 142818425) has the molecular formula C8H10FNO and a molecular weight of 155.17 g/mol. Its IUPAC name is 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
PubChem CID142818425
Molecular FormulaC8H10FNO
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
SMILESCC1CN=C(C=O)C=C(F)C1
InChIInChI=1S/C8H10FNO/c1-6-2-7(9)3-8(5-11)10-4-6/h3,5-6H,2,4H2,1H3
InChIKeyBVIIIAQRXWUEME-UHFFFAOYSA-N
XLogP1.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 51.52
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

(Z)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-enal
CID 147332248
ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
CID 142818424

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The IUPAC name of 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde (CID 142818425) is 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde.
What is the SMILES notation for 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The canonical SMILES for 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde is CC1CN=C(C=O)C=C(F)C1.
What is the InChIKey of 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The InChIKey is BVIIIAQRXWUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO/c1-6-2-7(9)3-8(5-11)10-4-6/h3,5-6H,2,4H2,1H3.
What are the key properties of 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde has a molecular weight of 155.17 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde is sourced from PubChem (CID 142818425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).