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

C18H14Cl3F3N2 — CID 88943179

IUPAC2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C18H14Cl3F3N2/c1-9-4-10(2-3-14(9)25)15-7-17(8-26-15,18(22,23)24)11-5-12(19)16(21)13(20)6-11/h2-6H,7-8,25H2,1H3
InChIKeyOMPFWHUDLLTFKY-UHFFFAOYSA-N
MW421.68 g/mol
LogP6.23
Rot. Bonds2

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

2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (PubChem CID 88943179) has the molecular formula C18H14Cl3F3N2 and a molecular weight of 421.68 g/mol. Its IUPAC name is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
PubChem CID88943179
Molecular FormulaC18H14Cl3F3N2
Molecular Weight421.68 g/mol
Exact Mass420.02
IUPAC Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C18H14Cl3F3N2/c1-9-4-10(2-3-14(9)25)15-7-17(8-26-15,18(22,23)24)11-5-12(19)16(21)13(20)6-11/h2-6H,7-8,25H2,1H3
InChIKeyOMPFWHUDLLTFKY-UHFFFAOYSA-N
XLogP6.23
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (CID 88943179) is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.
What is the SMILES notation for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The canonical SMILES for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1N.
What is the InChIKey of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The InChIKey is OMPFWHUDLLTFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3F3N2/c1-9-4-10(2-3-14(9)25)15-7-17(8-26-15,18(22,23)24)11-5-12(19)16(21)13(20)6-11/h2-6H,7-8,25H2,1H3.
What are the key properties of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline has a molecular weight of 421.68 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 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]aniline is sourced from PubChem (CID 88943179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).