1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde

C9H14F3NO — CID 84676624

IUPAC1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde
SMILESO=CC1CCCCN(CC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)7-13-4-2-1-3-8(5-13)6-14/h6,8H,1-5,7H2
InChIKeyLQJFEYRIJPKBOF-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.85
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde

1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde (PubChem CID 84676624) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde
PubChem CID84676624
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde
SMILESO=CC1CCCCN(CC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)7-13-4-2-1-3-8(5-13)6-14/h6,8H,1-5,7H2
InChIKeyLQJFEYRIJPKBOF-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.85
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
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
1-(3,3,3-Trifluoropropyl)azepane-3-carbaldehyde
CID 84688216

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde (CID 84676624) is 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde is O=CC1CCCCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde?
The InChIKey is LQJFEYRIJPKBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)7-13-4-2-1-3-8(5-13)6-14/h6,8H,1-5,7H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde?
1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde has a molecular weight of 209.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)azepane-3-carbaldehyde is sourced from PubChem (CID 84676624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).