5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H18BrFN2 — CID 79701186

IUPAC5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2/c1-9-14-6-17-5-11(14)8-18(9)7-10-2-12(15)4-13(16)3-10/h2-4,9,11,14,17H,5-8H2,1H3
InChIKeyBFCJIFMPQOKHSU-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.63
Rot. Bonds2

About 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 79701186) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID79701186
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2/c1-9-14-6-17-5-11(14)8-18(9)7-10-2-12(15)4-13(16)3-10/h2-4,9,11,14,17H,5-8H2,1H3
InChIKeyBFCJIFMPQOKHSU-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-Bromo-2-fluorophenyl)pyrrolidine
CID 24690822
N-[(4-bromo-2-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43242877
2-(3-Bromo-4-fluorophenyl)pyrrolidine
CID 53403566
2-(4-Fluorobenzyl)octahydropyrrolo[3,4-c]pyrrole
CID 60917508
1-Methyl-4-(N-(2-fluoro-3-bromophenyl)methylamino)piperidine
CID 66938504
1-Methyl-4-(N-(3-bromo-5-fluorophenyl)methylamino)piperidine
CID 66938969
5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 90737853
(S)-1-(3-bromophenyl)-2-((S)-3-fluoropyrrolidin-1-yl)-N-methylethanamine
CID 117831617
(1S)-1-(3-bromophenyl)-2-(3-fluoropyrrolidin-1-yl)-N-methylethanamine
CID 117831619
1-(3-bromophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]-N-methylethanamine
CID 117836637
2-[(3-Bromo-4-fluorophenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
CID 163255197
(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 169123401

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 79701186) is 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BFCJIFMPQOKHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-9-14-6-17-5-11(14)8-18(9)7-10-2-12(15)4-13(16)3-10/h2-4,9,11,14,17H,5-8H2,1H3.
What are the key properties of 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 313.21 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79701186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).