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

C14H17BrF2N2 — CID 106264888

IUPAC5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H17BrF2N2/c1-8-10-5-18-4-9(10)6-19(8)7-11-13(16)3-2-12(15)14(11)17/h2-3,8-10,18H,4-7H2,1H3
InChIKeyQAXHUZCQTMIGDH-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.77
Rot. Bonds2

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

5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 106264888) has the molecular formula C14H17BrF2N2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID106264888
Molecular FormulaC14H17BrF2N2
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H17BrF2N2/c1-8-10-5-18-4-9(10)6-19(8)7-11-13(16)3-2-12(15)14(11)17/h2-3,8-10,18H,4-7H2,1H3
InChIKeyQAXHUZCQTMIGDH-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210692
5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79701186
5-[(3,5-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 105404951
5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209795
5-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 102841811
5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114077069
4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208651
4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210690
4-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211275
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-ethyl-2-propylpiperazine
CID 106273342
4-methyl-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211652

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 106264888) is 5-[(3-bromo-2,6-difluorophenyl)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-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QAXHUZCQTMIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2/c1-8-10-5-18-4-9(10)6-19(8)7-11-13(16)3-2-12(15)14(11)17/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 331.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 106264888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).