2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H16F2N2O3 — CID 133322988

IUPAC2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)cc1OC(F)F
InChIInChI=1S/C15H16F2N2O3/c16-15(17)22-14-7-12(5-6-13(14)19(20)21)18-8-10-3-1-2-4-11(10)9-18/h1-2,5-7,10-11,15H,3-4,8-9H2
InChIKeyJLDJUHXORNHXQD-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.60
Rot. Bonds4

About 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole

2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322988) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322988
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)cc1OC(F)F
InChIInChI=1S/C15H16F2N2O3/c16-15(17)22-14-7-12(5-6-13(14)19(20)21)18-8-10-3-1-2-4-11(10)9-18/h1-2,5-7,10-11,15H,3-4,8-9H2
InChIKeyJLDJUHXORNHXQD-UHFFFAOYSA-N
XLogP3.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322988) is 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole is O=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)cc1OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is JLDJUHXORNHXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-15(17)22-14-7-12(5-6-13(14)19(20)21)18-8-10-3-1-2-4-11(10)9-18/h1-2,5-7,10-11,15H,3-4,8-9H2.
What are the key properties of 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 310.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).