4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde

C13H14F3NOS — CID 175289226

IUPAC4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-7-17(9-18)8-6-11/h1-4,9,11H,5-8H2
InChIKeyIVIUUFREDBFBGL-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.63
Rot. Bonds3

About 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde

4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde (PubChem CID 175289226) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
PubChem CID175289226
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-7-17(9-18)8-6-11/h1-4,9,11H,5-8H2
InChIKeyIVIUUFREDBFBGL-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.63
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

3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
CID 101402309
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
4-(2-fluorophenyl)piperidine-1-carbaldehyde
CID 87956080
3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 140977118
5-[4-(trifluoromethylsulfanyl)phenyl]oxolan-2-one
CID 103439629
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
3-pyridin-4-ylpyrrolidine-1-carbaldehyde
CID 89171027
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 164556788
4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
CID 118484630
4-(2-chloro-4-pyridinyl)piperidine-1-carbaldehyde
CID 170562542

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde (CID 175289226) is 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde is O=CN1CCC(c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde?
The InChIKey is IVIUUFREDBFBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-7-17(9-18)8-6-11/h1-4,9,11H,5-8H2.
What are the key properties of 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde?
4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde has a molecular weight of 289.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 175289226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).