1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

C14H17BrFNO — CID 82856124

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESOC1(Cc2ccc(F)cc2Br)CCN2CCCC21
InChIInChI=1S/C14H17BrFNO/c15-12-8-11(16)4-3-10(12)9-14(18)5-7-17-6-1-2-13(14)17/h3-4,8,13,18H,1-2,5-7,9H2
InChIKeyXZQHYCSZNWIJNJ-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.73
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (PubChem CID 82856124) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
PubChem CID82856124
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESOC1(Cc2ccc(F)cc2Br)CCN2CCCC21
InChIInChI=1S/C14H17BrFNO/c15-12-8-11(16)4-3-10(12)9-14(18)5-7-17-6-1-2-13(14)17/h3-4,8,13,18H,1-2,5-7,9H2
InChIKeyXZQHYCSZNWIJNJ-UHFFFAOYSA-N
XLogP2.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82855647
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 65153879
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
3-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-ol
CID 65145893
4-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 105365802
2-bromo-1-[[1-(chloromethyl)cyclohexyl]methyl]-4-fluorobenzene
CID 66033772
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967491
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
1-(furan-2-ylmethyl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 83171533
2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
CID 79117461
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
CID 65149577

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (CID 82856124) is 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is OC1(Cc2ccc(F)cc2Br)CCN2CCCC21.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The InChIKey is XZQHYCSZNWIJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-12-8-11(16)4-3-10(12)9-14(18)5-7-17-6-1-2-13(14)17/h3-4,8,13,18H,1-2,5-7,9H2.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol has a molecular weight of 314.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is sourced from PubChem (CID 82856124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).