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

C17H12BrCl2F3N2 — CID 87167254

IUPAC2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H12BrCl2F3N2/c18-13-3-9(1-2-14(13)24)15-7-16(8-25-15,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8,24H2
InChIKeyMVVANVRMBRWMAO-UHFFFAOYSA-N
MW452.10 g/mol
LogP6.03
Rot. Bonds2

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

2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (PubChem CID 87167254) has the molecular formula C17H12BrCl2F3N2 and a molecular weight of 452.10 g/mol. Its IUPAC name is 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
PubChem CID87167254
Molecular FormulaC17H12BrCl2F3N2
Molecular Weight452.10 g/mol
Exact Mass449.95
IUPAC Name2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H12BrCl2F3N2/c18-13-3-9(1-2-14(13)24)15-7-16(8-25-15,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8,24H2
InChIKeyMVVANVRMBRWMAO-UHFFFAOYSA-N
XLogP6.03
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.10
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (CID 87167254) is 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is Nc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The InChIKey is MVVANVRMBRWMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2F3N2/c18-13-3-9(1-2-14(13)24)15-7-16(8-25-15,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8,24H2.
What are the key properties of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline has a molecular weight of 452.10 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is sourced from PubChem (CID 87167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).