3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal

C10H10F3NO2 — CID 102707382

IUPAC3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal
SMILESCC(O)(CC=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-9(16,3-5-15)8-6-14-4-2-7(8)10(11,12)13/h2,4-6,16H,3H2,1H3
InChIKeyHZFDZDNBCSTDHQ-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.90
Rot. Bonds3

About 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal

3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal (PubChem CID 102707382) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal.

Molecular Properties

Compound Name3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal
PubChem CID102707382
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal
SMILESCC(O)(CC=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-9(16,3-5-15)8-6-14-4-2-7(8)10(11,12)13/h2,4-6,16H,3H2,1H3
InChIKeyHZFDZDNBCSTDHQ-UHFFFAOYSA-N
XLogP1.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal?
The IUPAC name of 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal (CID 102707382) is 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal.
What is the SMILES notation for 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal?
The canonical SMILES for 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal is CC(O)(CC=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal?
The InChIKey is HZFDZDNBCSTDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-9(16,3-5-15)8-6-14-4-2-7(8)10(11,12)13/h2,4-6,16H,3H2,1H3.
What are the key properties of 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal?
3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal has a molecular weight of 233.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal is sourced from PubChem (CID 102707382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).