1-(2,2-difluoroethyl)azepane-2-carbaldehyde

C9H15F2NO — CID 84663152

IUPAC1-(2,2-difluoroethyl)azepane-2-carbaldehyde
SMILESO=CC1CCCCCN1CC(F)F
InChIInChI=1S/C9H15F2NO/c10-9(11)6-12-5-3-1-2-4-8(12)7-13/h7-9H,1-6H2
InChIKeyUTXAQXUAEVYAES-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.70
Rot. Bonds3

About 1-(2,2-difluoroethyl)azepane-2-carbaldehyde

1-(2,2-difluoroethyl)azepane-2-carbaldehyde (PubChem CID 84663152) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)azepane-2-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)azepane-2-carbaldehyde
PubChem CID84663152
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(2,2-difluoroethyl)azepane-2-carbaldehyde
SMILESO=CC1CCCCCN1CC(F)F
InChIInChI=1S/C9H15F2NO/c10-9(11)6-12-5-3-1-2-4-8(12)7-13/h7-9H,1-6H2
InChIKeyUTXAQXUAEVYAES-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.70
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

2-[1-(2,2-difluoroethyl)piperidin-2-yl]acetic acid
CID 61010421
2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]acetaldehyde
CID 84655882
1-[(3,5-difluorophenyl)methyl]piperidine-2-carbaldehyde
CID 105408633
1-(3-butoxy-2-hydroxypropyl)piperidine-2-carbaldehyde
CID 107264385
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidine-2-carbaldehyde
CID 62655699
1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carbaldehyde
CID 55100024
1-hexylpiperidine-2-carbaldehyde
CID 62655866
1-heptylpiperidine-2-carbaldehyde
CID 62655864
(2S)-1-ethylpyrrolidine-2-carbaldehyde;hydrochloride
CID 142656328
1-(3-methylbut-3-enyl)piperidine-2-carbaldehyde
CID 114476661
1-hydroxypiperidine-2-carbaldehyde
CID 173140570
1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde
CID 84665895

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)azepane-2-carbaldehyde?
The IUPAC name of 1-(2,2-difluoroethyl)azepane-2-carbaldehyde (CID 84663152) is 1-(2,2-difluoroethyl)azepane-2-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoroethyl)azepane-2-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoroethyl)azepane-2-carbaldehyde is O=CC1CCCCCN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)azepane-2-carbaldehyde?
The InChIKey is UTXAQXUAEVYAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c10-9(11)6-12-5-3-1-2-4-8(12)7-13/h7-9H,1-6H2.
What are the key properties of 1-(2,2-difluoroethyl)azepane-2-carbaldehyde?
1-(2,2-difluoroethyl)azepane-2-carbaldehyde has a molecular weight of 191.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)azepane-2-carbaldehyde is sourced from PubChem (CID 84663152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).