3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine

C12H15BrFNO — CID 112564422

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
SMILESCOc1ccc(Br)cc1CC1(F)CCNC1
InChIInChI=1S/C12H15BrFNO/c1-16-11-3-2-10(13)6-9(11)7-12(14)4-5-15-8-12/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyZMDHTVFDRZSSGA-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.70
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine

3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine (PubChem CID 112564422) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
PubChem CID112564422
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
SMILESCOc1ccc(Br)cc1CC1(F)CCNC1
InChIInChI=1S/C12H15BrFNO/c1-16-11-3-2-10(13)6-9(11)7-12(14)4-5-15-8-12/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyZMDHTVFDRZSSGA-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoropiperidine
CID 112563142
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
3-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine
CID 83693943
3-[(5-bromo-2-methoxyphenyl)methyl]-3-(2-methylphenyl)azetidine
CID 79460359
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
3-[(5-bromo-2-fluorophenyl)methyl]-3-fluoroazetidine
CID 112563405
4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
CID 103983926
3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
CID 79950148
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 63509042

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine (CID 112564422) is 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine is COc1ccc(Br)cc1CC1(F)CCNC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine?
The InChIKey is ZMDHTVFDRZSSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-16-11-3-2-10(13)6-9(11)7-12(14)4-5-15-8-12/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine?
3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine has a molecular weight of 288.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine is sourced from PubChem (CID 112564422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).