2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine

C14H13F3N2O2 — CID 57256067

IUPAC2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine
SMILESCC1=NC(C)=C([N+](=O)[O-])C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F3N2O2/c1-8-7-12(13(19(20)21)9(2)18-8)10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,7H2,1-2H3
InChIKeyHNXJFBXBWKEALW-UHFFFAOYSA-N
MW298.26 g/mol
LogP4.16
Rot. Bonds2

About 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine

2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine (PubChem CID 57256067) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine
PubChem CID57256067
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine
SMILESCC1=NC(C)=C([N+](=O)[O-])C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F3N2O2/c1-8-7-12(13(19(20)21)9(2)18-8)10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,7H2,1-2H3
InChIKeyHNXJFBXBWKEALW-UHFFFAOYSA-N
XLogP4.16
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
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

ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436223
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
CID 53375340
(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,3-dione
CID 132536375
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 68827536
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 151997556

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine?
The IUPAC name of 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine (CID 57256067) is 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine.
What is the SMILES notation for 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine?
The canonical SMILES for 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine is CC1=NC(C)=C([N+](=O)[O-])C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine?
The InChIKey is HNXJFBXBWKEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8-7-12(13(19(20)21)9(2)18-8)10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,7H2,1-2H3.
What are the key properties of 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine?
2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine has a molecular weight of 298.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine is sourced from PubChem (CID 57256067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).