2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

C19H12Cl3F3N2 — CID 58270975

IUPAC2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C19H12Cl3F3N2/c1-10-4-11(2-3-12(10)8-26)16-7-18(9-27-16,19(23,24)25)13-5-14(20)17(22)15(21)6-13/h2-6H,7,9H2,1H3
InChIKeyZHALWMJQWKZVQY-UHFFFAOYSA-N
MW431.67 g/mol
LogP6.52
Rot. Bonds2

About 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (PubChem CID 58270975) has the molecular formula C19H12Cl3F3N2 and a molecular weight of 431.67 g/mol. Its IUPAC name is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
PubChem CID58270975
Molecular FormulaC19H12Cl3F3N2
Molecular Weight431.67 g/mol
Exact Mass430.00
IUPAC Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C19H12Cl3F3N2/c1-10-4-11(2-3-12(10)8-26)16-7-18(9-27-16,19(23,24)25)13-5-14(20)17(22)15(21)6-13/h2-6H,7,9H2,1H3
InChIKeyZHALWMJQWKZVQY-UHFFFAOYSA-N
XLogP6.52
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-fluorobenzonitrile
CID 45257889
5-[4-Chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
CID 56643741
4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
CID 58270965
2-(Aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 66819827
2-Bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090854
2-Fluoro-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090964
(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine
CID 118207199
4-[3-(2-Fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
CID 123394891
5-(4-Methylnaphthalen-1-yl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 124007475
3-(3,5-Dichlorophenyl)-5-(3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141305933
(3R)-3-(3,5-dichlorophenyl)-5-(3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141313916
5-Naphthalen-1-yl-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141320249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (CID 58270975) is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The InChIKey is ZHALWMJQWKZVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3F3N2/c1-10-4-11(2-3-12(10)8-26)16-7-18(9-27-16,19(23,24)25)13-5-14(20)17(22)15(21)6-13/h2-6H,7,9H2,1H3.
What are the key properties of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile has a molecular weight of 431.67 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is sourced from PubChem (CID 58270975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).