1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde

C14H16F3NO — CID 62654938

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO/c15-14(16,17)13-6-2-1-5-12(13)9-18-7-3-4-11(8-18)10-19/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyHMABKHJMYGKBCY-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.12
Rot. Bonds3

About 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde

1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde (PubChem CID 62654938) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
PubChem CID62654938
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO/c15-14(16,17)13-6-2-1-5-12(13)9-18-7-3-4-11(8-18)10-19/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyHMABKHJMYGKBCY-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.12
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-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
1-benzylazepane-3-carbaldehyde
CID 83910081
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
(3S)-3-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
CID 96575360
(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69068497
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde (CID 62654938) is 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde is O=CC1CCCN(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde?
The InChIKey is HMABKHJMYGKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-14(16,17)13-6-2-1-5-12(13)9-18-7-3-4-11(8-18)10-19/h1-2,5-6,10-11H,3-4,7-9H2.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde?
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde has a molecular weight of 271.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62654938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).