2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H11F5N2O6 — CID 70042936

IUPAC2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc([N+](=O)[O-])c2C(F)(F)F)C(C(=O)O)=C(CF)N1
InChIInChI=1S/C16H11F5N2O6/c1-5-9(14(24)25)12(11(15(26)27)7(4-17)22-5)10-6(18)2-3-8(23(28)29)13(10)16(19,20)21/h2-3,12,22H,4H2,1H3,(H,24,25)(H,26,27)
InChIKeyGPEQQFLNNOASKC-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.11
Rot. Bonds5

About 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70042936) has the molecular formula C16H11F5N2O6 and a molecular weight of 422.26 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70042936
Molecular FormulaC16H11F5N2O6
Molecular Weight422.26 g/mol
Exact Mass422.05
IUPAC Name2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc([N+](=O)[O-])c2C(F)(F)F)C(C(=O)O)=C(CF)N1
InChIInChI=1S/C16H11F5N2O6/c1-5-9(14(24)25)12(11(15(26)27)7(4-17)22-5)10-6(18)2-3-8(23(28)29)13(10)16(19,20)21/h2-3,12,22H,4H2,1H3,(H,24,25)(H,26,27)
InChIKeyGPEQQFLNNOASKC-UHFFFAOYSA-N
XLogP3.11
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70040222
4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154096860
3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154138646
3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040364
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88664584
4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 44543792
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70042936) is 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2c(F)ccc([N+](=O)[O-])c2C(F)(F)F)C(C(=O)O)=C(CF)N1.
What is the InChIKey of 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is GPEQQFLNNOASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O6/c1-5-9(14(24)25)12(11(15(26)27)7(4-17)22-5)10-6(18)2-3-8(23(28)29)13(10)16(19,20)21/h2-3,12,22H,4H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 422.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70042936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).