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

C10H16FNO — CID 142818424

IUPACethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
SMILESCC.CC1CN=C(C=O)C=C(F)C1
InChIInChI=1S/C8H10FNO.C2H6/c1-6-2-7(9)3-8(5-11)10-4-6;1-2/h3,5-6H,2,4H2,1H3;1-2H3
InChIKeyRAGOLBLTXAVYFC-UHFFFAOYSA-N
MW185.24 g/mol
LogP2.55
Rot. Bonds1

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

ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde (PubChem CID 142818424) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde.

Molecular Properties

Compound Nameethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
PubChem CID142818424
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Nameethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
SMILESCC.CC1CN=C(C=O)C=C(F)C1
InChIInChI=1S/C8H10FNO.C2H6/c1-6-2-7(9)3-8(5-11)10-4-6;1-2/h3,5-6H,2,4H2,1H3;1-2H3
InChIKeyRAGOLBLTXAVYFC-UHFFFAOYSA-N
XLogP2.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 52.55
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

5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde
CID 142818425

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The IUPAC name of ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde (CID 142818424) is ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde.
What is the SMILES notation for ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The canonical SMILES for ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde is CC.CC1CN=C(C=O)C=C(F)C1.
What is the InChIKey of ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
The InChIKey is RAGOLBLTXAVYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO.C2H6/c1-6-2-7(9)3-8(5-11)10-4-6;1-2/h3,5-6H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde?
ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde has a molecular weight of 185.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-methyl-3,4-dihydro-2H-azepine-7-carbaldehyde is sourced from PubChem (CID 142818424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).