3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

C13H10F5NO — CID 114490280

IUPAC3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)c(N2CC=C(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C13H10F5NO/c14-10-5-8(7-20)6-11(15)12(10)19-3-1-9(2-4-19)13(16,17)18/h1,5-7H,2-4H2
InChIKeyGMWVLWKQIGBCGI-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.48
Rot. Bonds2

About 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (PubChem CID 114490280) has the molecular formula C13H10F5NO and a molecular weight of 291.22 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
PubChem CID114490280
Molecular FormulaC13H10F5NO
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)c(N2CC=C(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C13H10F5NO/c14-10-5-8(7-20)6-11(15)12(10)19-3-1-9(2-4-19)13(16,17)18/h1,5-7H,2-4H2
InChIKeyGMWVLWKQIGBCGI-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (CID 114490280) is 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is O=Cc1cc(F)c(N2CC=C(C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The InChIKey is GMWVLWKQIGBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO/c14-10-5-8(7-20)6-11(15)12(10)19-3-1-9(2-4-19)13(16,17)18/h1,5-7H,2-4H2.
What are the key properties of 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde has a molecular weight of 291.22 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is sourced from PubChem (CID 114490280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).