N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine

C25H20BrCl2F3N2 — CID 87167288

IUPACN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=NC(c2ccc(CNCc3ccccc3)c(Br)c2)C1
InChIInChI=1S/C25H20BrCl2F3N2/c26-22-8-17(6-7-18(22)14-32-13-16-4-2-1-3-5-16)23-12-24(15-33-23,25(29,30)31)19-9-20(27)11-21(28)10-19/h1-11,15,23,32H,12-14H2
InChIKeySMZYNSJZNLEOIR-UHFFFAOYSA-N
MW556.25 g/mol
LogP8.06
Rot. Bonds6

About N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine

N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine (PubChem CID 87167288) has the molecular formula C25H20BrCl2F3N2 and a molecular weight of 556.25 g/mol. Its IUPAC name is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine
PubChem CID87167288
Molecular FormulaC25H20BrCl2F3N2
Molecular Weight556.25 g/mol
Exact Mass554.01
IUPAC NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=NC(c2ccc(CNCc3ccccc3)c(Br)c2)C1
InChIInChI=1S/C25H20BrCl2F3N2/c26-22-8-17(6-7-18(22)14-32-13-16-4-2-1-3-5-16)23-12-24(15-33-23,25(29,30)31)19-9-20(27)11-21(28)10-19/h1-11,15,23,32H,12-14H2
InChIKeySMZYNSJZNLEOIR-UHFFFAOYSA-N
XLogP8.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.25
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine (CID 87167288) is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=NC(c2ccc(CNCc3ccccc3)c(Br)c2)C1.
What is the InChIKey of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine?
The InChIKey is SMZYNSJZNLEOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrCl2F3N2/c26-22-8-17(6-7-18(22)14-32-13-16-4-2-1-3-5-16)23-12-24(15-33-23,25(29,30)31)19-9-20(27)11-21(28)10-19/h1-11,15,23,32H,12-14H2.
What are the key properties of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine?
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine has a molecular weight of 556.25 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 87167288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).