1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde

C9H10F3N3OS — CID 114450239

IUPAC1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7-13-14-8(17-7)15-3-1-2-6(4-15)5-16/h5-6H,1-4H2
InChIKeyPPHRRMKIDBTYJH-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.97
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde

1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde (PubChem CID 114450239) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
PubChem CID114450239
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7-13-14-8(17-7)15-3-1-2-6(4-15)5-16/h5-6H,1-4H2
InChIKeyPPHRRMKIDBTYJH-UHFFFAOYSA-N
XLogP1.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]propanamide
CID 86799553
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidin-3-yl]acetic acid
CID 114449392
3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid
CID 114449444
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-ol
CID 162534553
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde
CID 79399200
1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405310
[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanamine
CID 114449985
2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450318

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde (CID 114450239) is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde is O=CC1CCCN(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde?
The InChIKey is PPHRRMKIDBTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c10-9(11,12)7-13-14-8(17-7)15-3-1-2-6(4-15)5-16/h5-6H,1-4H2.
What are the key properties of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde?
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde has a molecular weight of 265.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 114450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).