2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C14H17BrFN — CID 107084819

IUPAC2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1cc(CBr)ccc1N1CC2CCCC2C1
InChIInChI=1S/C14H17BrFN/c15-7-10-4-5-14(13(16)6-10)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2
InChIKeyLAFZMEJJGPEXLQ-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.96
Rot. Bonds2

About 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 107084819) has the molecular formula C14H17BrFN and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID107084819
Molecular FormulaC14H17BrFN
Molecular Weight298.20 g/mol
Exact Mass297.05
IUPAC Name2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1cc(CBr)ccc1N1CC2CCCC2C1
InChIInChI=1S/C14H17BrFN/c15-7-10-4-5-14(13(16)6-10)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2
InChIKeyLAFZMEJJGPEXLQ-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
CID 43620551
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-bromophenyl]methanamine
CID 82794484
(1R)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-fluorophenyl]ethanamine
CID 113335787
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
CID 43620596
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
1-[4-(bromomethyl)-2-fluorophenyl]-2-propan-2-ylpyrrolidine
CID 107084260
1-[4-(bromomethyl)-2-fluorophenyl]-2-propylpiperidine
CID 107084939
3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393290
[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methanamine
CID 66392437
1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one
CID 169448638
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 107084819) is 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Fc1cc(CBr)ccc1N1CC2CCCC2C1.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is LAFZMEJJGPEXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN/c15-7-10-4-5-14(13(16)6-10)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2.
What are the key properties of 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 298.20 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-fluorophenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 107084819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).