N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine

C21H21BrClF3N2 — CID 166519033

IUPACN-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
SMILESFC(F)(F)c1ccc(CNC[C@@H]2CCCN2)cc1/C=C/c1cccc(Br)c1Cl
InChIInChI=1S/C21H21BrClF3N2/c22-19-5-1-3-15(20(19)23)7-8-16-11-14(6-9-18(16)21(24,25)26)12-27-13-17-4-2-10-28-17/h1,3,5-9,11,17,27-28H,2,4,10,12-13H2/b8-7+/t17-/m0/s1
InChIKeyMMJCFQSMHAYXAJ-OZSKJFCKSA-N
MW473.76 g/mol
LogP6.13
Rot. Bonds6

About N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine

N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine (PubChem CID 166519033) has the molecular formula C21H21BrClF3N2 and a molecular weight of 473.76 g/mol. Its IUPAC name is N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
PubChem CID166519033
Molecular FormulaC21H21BrClF3N2
Molecular Weight473.76 g/mol
Exact Mass472.05
IUPAC NameN-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
SMILESFC(F)(F)c1ccc(CNC[C@@H]2CCCN2)cc1/C=C/c1cccc(Br)c1Cl
InChIInChI=1S/C21H21BrClF3N2/c22-19-5-1-3-15(20(19)23)7-8-16-11-14(6-9-18(16)21(24,25)26)12-27-13-17-4-2-10-28-17/h1,3,5-9,11,17,27-28H,2,4,10,12-13H2/b8-7+/t17-/m0/s1
InChIKeyMMJCFQSMHAYXAJ-OZSKJFCKSA-N
XLogP6.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-Bromo-4-[3-chloro-4-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]methanamine
CID 68070642
(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 166151495
5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365231
5-[[[3-[2-(3-Bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365233
N-[[3-[2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylmethanamine
CID 175805052
1-[(3-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 3732223
1-[(3-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791027
1-[(3-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[(3-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4252408
1-(4-bromo-2-methylphenyl)-2-(2-chloro-6-fluorophenyl)-N-ethylethanamine
CID 63528939
N-[(4-bromo-2,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 64183807
1-(4-bromo-2,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 64183988

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine (CID 166519033) is N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine is FC(F)(F)c1ccc(CNC[C@@H]2CCCN2)cc1/C=C/c1cccc(Br)c1Cl.
What is the InChIKey of N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The InChIKey is MMJCFQSMHAYXAJ-OZSKJFCKSA-N. The full InChI is InChI=1S/C21H21BrClF3N2/c22-19-5-1-3-15(20(19)23)7-8-16-11-14(6-9-18(16)21(24,25)26)12-27-13-17-4-2-10-28-17/h1,3,5-9,11,17,27-28H,2,4,10,12-13H2/b8-7+/t17-/m0/s1.
What are the key properties of N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine has a molecular weight of 473.76 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 166519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).