ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde

C9H12F3NO — CID 164602671

IUPACethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
SMILESCC.O=CC1=CC(C(F)(F)F)NC=C1
InChIInChI=1S/C7H6F3NO.C2H6/c8-7(9,10)6-3-5(4-12)1-2-11-6;1-2/h1-4,6,11H;1-2H3
InChIKeyJCSSCXHPPIJJID-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.19
Rot. Bonds1

About ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde

ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde (PubChem CID 164602671) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde.

Molecular Properties

Compound Nameethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
PubChem CID164602671
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Nameethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
SMILESCC.O=CC1=CC(C(F)(F)F)NC=C1
InChIInChI=1S/C7H6F3NO.C2H6/c8-7(9,10)6-3-5(4-12)1-2-11-6;1-2/h1-4,6,11H;1-2H3
InChIKeyJCSSCXHPPIJJID-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-1,2-dihydropyridine
CID 155147884
5-methyl-2-(trifluoromethyl)-1,2-dihydropyridine
CID 90137192
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
CID 112711982
2,3-dimethyl-5-(trifluoromethyl)-1,5-dihydropyrazole
CID 147728329
3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
CID 142495004
ethane;2-ethyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-ol
CID 144789993
2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde
CID 163711019
4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 162601766
(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
CID 90048315
6-methylbicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
CID 147217206
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336

Frequently Asked Questions

What is the IUPAC name of ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde?
The IUPAC name of ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde (CID 164602671) is ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde.
What is the SMILES notation for ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde?
The canonical SMILES for ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde is CC.O=CC1=CC(C(F)(F)F)NC=C1.
What is the InChIKey of ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde?
The InChIKey is JCSSCXHPPIJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO.C2H6/c8-7(9,10)6-3-5(4-12)1-2-11-6;1-2/h1-4,6,11H;1-2H3.
What are the key properties of ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde?
ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde has a molecular weight of 207.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde is sourced from PubChem (CID 164602671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).