1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine

C13H13BrF3N — CID 139246008

IUPAC1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine
SMILESFC(F)(F)/C(=C/c1ccccc1Br)N1CCCC1
InChIInChI=1S/C13H13BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeyWXSHKHPUOOAPKV-XFXZXTDPSA-N
MW320.15 g/mol
LogP4.45
Rot. Bonds2

About 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine

1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine (PubChem CID 139246008) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine
PubChem CID139246008
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine
SMILESFC(F)(F)/C(=C/c1ccccc1Br)N1CCCC1
InChIInChI=1S/C13H13BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeyWXSHKHPUOOAPKV-XFXZXTDPSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(Z)-1-bromo-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]piperidine
CID 134935757
1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]piperidine
CID 139246009
1-[(E)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 176421121
1-(2-Bromo-4-fluorobenzyl)pyrrolidine
CID 60711879
1-(2-Bromo-4,5-difluorobenzyl)pyrrolidine
CID 66836617
1-(2-Bromo-4,5-difluorobenzyl)-2-methylpyrrolidine
CID 66836704
3-[(4-Bromophenyl)-difluoromethyl]-1-methylpyrrolidine
CID 68954639
2-[(4-Bromophenyl)-difluoromethyl]-1-methylpyrrolidine
CID 68962363
1-(2-Bromo-3,6-difluorobenzyl)pyrrolidine
CID 146425323
1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine
CID 146437890
3-[(4-Bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine
CID 169239075
3-[(4-Bromophenyl)methyl]-1-(3,3-difluoropropyl)pyrrolidine
CID 169239119

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine?
The IUPAC name of 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine (CID 139246008) is 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine is FC(F)(F)/C(=C/c1ccccc1Br)N1CCCC1.
What is the InChIKey of 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine?
The InChIKey is WXSHKHPUOOAPKV-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H13BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8H2/b12-9-.
What are the key properties of 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine?
1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine has a molecular weight of 320.15 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine is sourced from PubChem (CID 139246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).