4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

C12H11F3N2O2 — CID 66802126

IUPAC4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESO=[N+]([O-])c1cc(C2=CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)10-5-9(6-11(7-10)17(18)19)8-1-3-16-4-2-8/h1,5-7,16H,2-4H2
InChIKeyCLFOMZQFVDJZPV-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.99
Rot. Bonds2

About 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 66802126) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID66802126
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESO=[N+]([O-])c1cc(C2=CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)10-5-9(6-11(7-10)17(18)19)8-1-3-16-4-2-8/h1,5-7,16H,2-4H2
InChIKeyCLFOMZQFVDJZPV-UHFFFAOYSA-N
XLogP2.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
CID 165118434
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 4077912
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
CID 168896943
5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 171834653
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (CID 66802126) is 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is O=[N+]([O-])c1cc(C2=CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is CLFOMZQFVDJZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)10-5-9(6-11(7-10)17(18)19)8-1-3-16-4-2-8/h1,5-7,16H,2-4H2.
What are the key properties of 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 272.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 66802126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).