2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde

C12H21F2NO — CID 84696818

IUPAC2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCCC(CC=O)CC1
InChIInChI=1S/C12H21F2NO/c1-12(13,14)6-9-15-7-2-3-11(4-8-15)5-10-16/h10-11H,2-9H2,1H3
InChIKeyBCVTXINWFDWQOV-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.72
Rot. Bonds5

About 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde

2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde (PubChem CID 84696818) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde
PubChem CID84696818
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCCC(CC=O)CC1
InChIInChI=1S/C12H21F2NO/c1-12(13,14)6-9-15-7-2-3-11(4-8-15)5-10-16/h10-11H,2-9H2,1H3
InChIKeyBCVTXINWFDWQOV-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.72
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-(2,2-Difluoropropyl)piperidin-3-yl]acetaldehyde
CID 84673162
2-[1-(2,2-Difluoroethyl)azepan-4-yl]acetaldehyde
CID 84673164
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-Difluorobutyl)piperidin-3-yl]acetaldehyde
CID 84684720

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde (CID 84696818) is 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde is CC(F)(F)CCN1CCCC(CC=O)CC1.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde?
The InChIKey is BCVTXINWFDWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-12(13,14)6-9-15-7-2-3-11(4-8-15)5-10-16/h10-11H,2-9H2,1H3.
What are the key properties of 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde?
2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde has a molecular weight of 233.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)azepan-4-yl]acetaldehyde is sourced from PubChem (CID 84696818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).