2-(2,5-difluorophenyl)azepane-1-carbaldehyde

C13H15F2NO — CID 176681918

IUPAC2-(2,5-difluorophenyl)azepane-1-carbaldehyde
SMILESO=CN1CCCCCC1c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO/c14-10-5-6-12(15)11(8-10)13-4-2-1-3-7-16(13)9-17/h5-6,8-9,13H,1-4,7H2
InChIKeyHTGMCHYXDGMTQE-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.04
Rot. Bonds2

About 2-(2,5-difluorophenyl)azepane-1-carbaldehyde

2-(2,5-difluorophenyl)azepane-1-carbaldehyde (PubChem CID 176681918) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)azepane-1-carbaldehyde.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)azepane-1-carbaldehyde
PubChem CID176681918
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name2-(2,5-difluorophenyl)azepane-1-carbaldehyde
SMILESO=CN1CCCCCC1c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO/c14-10-5-6-12(15)11(8-10)13-4-2-1-3-7-16(13)9-17/h5-6,8-9,13H,1-4,7H2
InChIKeyHTGMCHYXDGMTQE-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 124501094
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
2-(2-ethylphenyl)azepane-1-carbaldehyde
CID 146193885
(2R)-2-(2,5-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 166802320
2-(2,5-difluorophenyl)-1-methylazetidine
CID 68991011
(2R)-2-(2,6-dimethoxyphenyl)piperidine-1-carbaldehyde
CID 124500754
2-(6-bromo-3-pyridinyl)piperidine-1-carbaldehyde
CID 102539255
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 175129299
2-thiophen-2-ylpiperidine-1-carbaldehyde
CID 12870953
1-(2,5-difluorophenyl)piperidine
CID 22638080
2-(5-fluoro-2-methylphenyl)-1-hydroxypiperidine
CID 159531377

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)azepane-1-carbaldehyde?
The IUPAC name of 2-(2,5-difluorophenyl)azepane-1-carbaldehyde (CID 176681918) is 2-(2,5-difluorophenyl)azepane-1-carbaldehyde.
What is the SMILES notation for 2-(2,5-difluorophenyl)azepane-1-carbaldehyde?
The canonical SMILES for 2-(2,5-difluorophenyl)azepane-1-carbaldehyde is O=CN1CCCCCC1c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)azepane-1-carbaldehyde?
The InChIKey is HTGMCHYXDGMTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-10-5-6-12(15)11(8-10)13-4-2-1-3-7-16(13)9-17/h5-6,8-9,13H,1-4,7H2.
What are the key properties of 2-(2,5-difluorophenyl)azepane-1-carbaldehyde?
2-(2,5-difluorophenyl)azepane-1-carbaldehyde has a molecular weight of 239.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)azepane-1-carbaldehyde is sourced from PubChem (CID 176681918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).