1-(3,3-difluorobutyl)azepane-4-carbaldehyde

C11H19F2NO — CID 84684719

IUPAC1-(3,3-difluorobutyl)azepane-4-carbaldehyde
SMILESCC(F)(F)CCN1CCCC(C=O)CC1
InChIInChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-3-10(9-15)4-7-14/h9-10H,2-8H2,1H3
InChIKeyWEROIRBPWOWRLO-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.33
Rot. Bonds4

About 1-(3,3-difluorobutyl)azepane-4-carbaldehyde

1-(3,3-difluorobutyl)azepane-4-carbaldehyde (PubChem CID 84684719) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-(3,3-difluorobutyl)azepane-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-difluorobutyl)azepane-4-carbaldehyde
PubChem CID84684719
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name1-(3,3-difluorobutyl)azepane-4-carbaldehyde
SMILESCC(F)(F)CCN1CCCC(C=O)CC1
InChIInChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-3-10(9-15)4-7-14/h9-10H,2-8H2,1H3
InChIKeyWEROIRBPWOWRLO-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.33
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-(3,3-difluorobutyl)azepane-4-carbaldehyde?
The IUPAC name of 1-(3,3-difluorobutyl)azepane-4-carbaldehyde (CID 84684719) is 1-(3,3-difluorobutyl)azepane-4-carbaldehyde.
What is the SMILES notation for 1-(3,3-difluorobutyl)azepane-4-carbaldehyde?
The canonical SMILES for 1-(3,3-difluorobutyl)azepane-4-carbaldehyde is CC(F)(F)CCN1CCCC(C=O)CC1.
What is the InChIKey of 1-(3,3-difluorobutyl)azepane-4-carbaldehyde?
The InChIKey is WEROIRBPWOWRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-3-10(9-15)4-7-14/h9-10H,2-8H2,1H3.
What are the key properties of 1-(3,3-difluorobutyl)azepane-4-carbaldehyde?
1-(3,3-difluorobutyl)azepane-4-carbaldehyde has a molecular weight of 219.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutyl)azepane-4-carbaldehyde is sourced from PubChem (CID 84684719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).