1-(2,2-difluoropropyl)azepane-4-carbaldehyde

C10H17F2NO — CID 84673161

IUPAC1-(2,2-difluoropropyl)azepane-4-carbaldehyde
SMILESCC(F)(F)CN1CCCC(C=O)CC1
InChIInChI=1S/C10H17F2NO/c1-10(11,12)8-13-5-2-3-9(7-14)4-6-13/h7,9H,2-6,8H2,1H3
InChIKeyIQUSVZCDNXUDNE-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.94
Rot. Bonds3

About 1-(2,2-difluoropropyl)azepane-4-carbaldehyde

1-(2,2-difluoropropyl)azepane-4-carbaldehyde (PubChem CID 84673161) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)azepane-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)azepane-4-carbaldehyde
PubChem CID84673161
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1-(2,2-difluoropropyl)azepane-4-carbaldehyde
SMILESCC(F)(F)CN1CCCC(C=O)CC1
InChIInChI=1S/C10H17F2NO/c1-10(11,12)8-13-5-2-3-9(7-14)4-6-13/h7,9H,2-6,8H2,1H3
InChIKeyIQUSVZCDNXUDNE-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)azepane-4-carbaldehyde?
The IUPAC name of 1-(2,2-difluoropropyl)azepane-4-carbaldehyde (CID 84673161) is 1-(2,2-difluoropropyl)azepane-4-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoropropyl)azepane-4-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoropropyl)azepane-4-carbaldehyde is CC(F)(F)CN1CCCC(C=O)CC1.
What is the InChIKey of 1-(2,2-difluoropropyl)azepane-4-carbaldehyde?
The InChIKey is IQUSVZCDNXUDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-10(11,12)8-13-5-2-3-9(7-14)4-6-13/h7,9H,2-6,8H2,1H3.
What are the key properties of 1-(2,2-difluoropropyl)azepane-4-carbaldehyde?
1-(2,2-difluoropropyl)azepane-4-carbaldehyde has a molecular weight of 205.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)azepane-4-carbaldehyde is sourced from PubChem (CID 84673161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).