2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine

C13H14F3NO2 — CID 115062579

IUPAC2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESFC(F)(F)c1ccccc1C1OC2CCNCC2O1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-4-2-1-3-8(9)12-18-10-5-6-17-7-11(10)19-12/h1-4,10-12,17H,5-7H2
InChIKeyGYNIWLWHUBQKIO-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.48
Rot. Bonds1

About 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine

2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 115062579) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
PubChem CID115062579
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESFC(F)(F)c1ccccc1C1OC2CCNCC2O1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-4-2-1-3-8(9)12-18-10-5-6-17-7-11(10)19-12/h1-4,10-12,17H,5-7H2
InChIKeyGYNIWLWHUBQKIO-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

2-(2-bromophenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 115062551
4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol
CID 115062591
3-[2-bromo-3-(trifluoromethyl)phenyl]pyrrolidine
CID 117103970
(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
CID 125456068
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
3-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 105486245
(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
(3aR,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 130365993
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
1-ethenyl-2-[2-(trifluoromethyl)phenyl]piperazine
CID 69040978
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
(4aR,10bS)-6-phenyl-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine;hydrobromide
CID 22806575

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (CID 115062579) is 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is FC(F)(F)c1ccccc1C1OC2CCNCC2O1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is GYNIWLWHUBQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)9-4-2-1-3-8(9)12-18-10-5-6-17-7-11(10)19-12/h1-4,10-12,17H,5-7H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 273.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 115062579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).