2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde

C10H17F2NO — CID 84673164

IUPAC2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde
SMILESO=CCC1CCCN(CC(F)F)CC1
InChIInChI=1S/C10H17F2NO/c11-10(12)8-13-5-1-2-9(3-6-13)4-7-14/h7,9-10H,1-6,8H2
InChIKeyQGWQQQMZYZWLLI-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde

2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde (PubChem CID 84673164) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde
PubChem CID84673164
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde
SMILESO=CCC1CCCN(CC(F)F)CC1
InChIInChI=1S/C10H17F2NO/c11-10(12)8-13-5-1-2-9(3-6-13)4-7-14/h7,9-10H,1-6,8H2
InChIKeyQGWQQQMZYZWLLI-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.94
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

1-(2,2-Difluoroethyl)azepane-3-carbaldehyde
CID 84663151
1-(2,2-Difluoroethyl)azepane-4-carbaldehyde
CID 84663153
1-(3,3-Difluoropropyl)azepane-4-carbaldehyde
CID 84673158
1-(3,3-Difluoropropyl)azepane-3-carbaldehyde
CID 84673159
1-(2,2-Difluoropropyl)azepane-4-carbaldehyde
CID 84673161
2-[1-(3,3-Difluoropropyl)piperidin-3-yl]acetaldehyde
CID 84673170
1-(2,2,2-Trifluoroethyl)azepane-4-carbaldehyde
CID 84676623
1-(2,2,2-Trifluoroethyl)azepane-3-carbaldehyde
CID 84676624
2-[1-(2,2-Difluoropropyl)azepan-4-yl]acetaldehyde
CID 84684717
1-(3,3-Difluorobutyl)azepane-4-carbaldehyde
CID 84684719
2-[1-(3,3-Difluoropropyl)azepan-4-yl]acetaldehyde
CID 84684722
1-(3,3,3-Trifluoropropyl)azepane-4-carbaldehyde
CID 84688215

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde (CID 84673164) is 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde is O=CCC1CCCN(CC(F)F)CC1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde?
The InChIKey is QGWQQQMZYZWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c11-10(12)8-13-5-1-2-9(3-6-13)4-7-14/h7,9-10H,1-6,8H2.
What are the key properties of 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde?
2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde has a molecular weight of 205.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)azepan-4-yl]acetaldehyde is sourced from PubChem (CID 84673164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).