1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde

C10H16F3NO — CID 84688216

IUPAC1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde
SMILESO=CC1CCCCN(CCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO/c11-10(12,13)4-6-14-5-2-1-3-9(7-14)8-15/h8-9H,1-7H2
InChIKeyHUJYVALGPSKSIR-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.24
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde

1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde (PubChem CID 84688216) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde
PubChem CID84688216
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde
SMILESO=CC1CCCCN(CCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO/c11-10(12,13)4-6-14-5-2-1-3-9(7-14)8-15/h8-9H,1-7H2
InChIKeyHUJYVALGPSKSIR-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.24
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-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-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 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde?
The IUPAC name of 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde (CID 84688216) is 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde is O=CC1CCCCN(CCC(F)(F)F)C1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde?
The InChIKey is HUJYVALGPSKSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c11-10(12,13)4-6-14-5-2-1-3-9(7-14)8-15/h8-9H,1-7H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde?
1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde has a molecular weight of 223.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)azepane-3-carbaldehyde is sourced from PubChem (CID 84688216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).