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

C18H11Cl3F6N2 — CID 88943180

IUPAC4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl3F6N2/c19-11-4-9(5-12(20)15(11)21)16(18(25,26)27)6-14(29-7-16)8-1-2-13(28)10(3-8)17(22,23)24/h1-5H,6-7,28H2
InChIKeyWLMIAEOYWYNLIL-UHFFFAOYSA-N
MW475.65 g/mol
LogP6.94
Rot. Bonds2

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

4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline (PubChem CID 88943180) has the molecular formula C18H11Cl3F6N2 and a molecular weight of 475.65 g/mol. Its IUPAC name is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline
PubChem CID88943180
Molecular FormulaC18H11Cl3F6N2
Molecular Weight475.65 g/mol
Exact Mass473.99
IUPAC Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl3F6N2/c19-11-4-9(5-12(20)15(11)21)16(18(25,26)27)6-14(29-7-16)8-1-2-13(28)10(3-8)17(22,23)24/h1-5H,6-7,28H2
InChIKeyWLMIAEOYWYNLIL-UHFFFAOYSA-N
XLogP6.94
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.94
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 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline (CID 88943180) is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline is Nc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline?
The InChIKey is WLMIAEOYWYNLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F6N2/c19-11-4-9(5-12(20)15(11)21)16(18(25,26)27)6-14(29-7-16)8-1-2-13(28)10(3-8)17(22,23)24/h1-5H,6-7,28H2.
What are the key properties of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline?
4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline has a molecular weight of 475.65 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 88943180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).