6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile

C18H15BrF3N3 — CID 134934681

IUPAC6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(CBr)N1
InChIInChI=1S/C18H15BrF3N3/c1-11-14(10-24)17(13(6-4-8-23)16(9-19)25-11)12-5-2-3-7-15(12)18(20,21)22/h2-3,5,7,17,25H,4,6,9H2,1H3
InChIKeyZAPBLCIDJLDLLE-UHFFFAOYSA-N
MW410.24 g/mol
LogP5.14
Rot. Bonds4

About 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile

6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile (PubChem CID 134934681) has the molecular formula C18H15BrF3N3 and a molecular weight of 410.24 g/mol. Its IUPAC name is 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
PubChem CID134934681
Molecular FormulaC18H15BrF3N3
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC Name6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(CBr)N1
InChIInChI=1S/C18H15BrF3N3/c1-11-14(10-24)17(13(6-4-8-23)16(9-19)25-11)12-5-2-3-7-15(12)18(20,21)22/h2-3,5,7,17,25H,4,6,9H2,1H3
InChIKeyZAPBLCIDJLDLLE-UHFFFAOYSA-N
XLogP5.14
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 46888219
CID 46888219
2,6-Dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 594143
4-(4-Fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4160764
5-(2-Cyanoethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile
CID 134880938
4-(2,4-Difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 3888930
4-(2,6-Difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 3978288
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarbonitr ile
CID 5076046
4-(3-Cyano-4-fluorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarbonitrile
CID 59763246
5-(2,6-Dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile
CID 67952248
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine
CID 70400717
2,3,5,6-Tetramethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine
CID 70432428
4-(4-Cyano-3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 70968365

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile (CID 134934681) is 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(CCC#N)=C(CBr)N1.
What is the InChIKey of 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is ZAPBLCIDJLDLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3/c1-11-14(10-24)17(13(6-4-8-23)16(9-19)25-11)12-5-2-3-7-15(12)18(20,21)22/h2-3,5,7,17,25H,4,6,9H2,1H3.
What are the key properties of 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile?
6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 410.24 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-(2-cyanoethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 134934681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).