1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde

C14H18FNO2 — CID 104794777

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
SMILESCOc1cccc(CN2CCCC(C=O)C2)c1F
InChIInChI=1S/C14H18FNO2/c1-18-13-6-2-5-12(14(13)15)9-16-7-3-4-11(8-16)10-17/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyDQBXCBFDDMGIRL-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde

1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde (PubChem CID 104794777) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
PubChem CID104794777
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
SMILESCOc1cccc(CN2CCCC(C=O)C2)c1F
InChIInChI=1S/C14H18FNO2/c1-18-13-6-2-5-12(14(13)15)9-16-7-3-4-11(8-16)10-17/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyDQBXCBFDDMGIRL-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 104792407
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 113453941
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 62654922
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
CID 62654938
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde (CID 104794777) is 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde is COc1cccc(CN2CCCC(C=O)C2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde?
The InChIKey is DQBXCBFDDMGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-18-13-6-2-5-12(14(13)15)9-16-7-3-4-11(8-16)10-17/h2,5-6,10-11H,3-4,7-9H2,1H3.
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde?
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde has a molecular weight of 251.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 104794777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).