N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine

C13H18BrFN2 — CID 115210777

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
SMILESFc1ccc(Br)cc1CNCCC1CCNC1
InChIInChI=1S/C13H18BrFN2/c14-12-1-2-13(15)11(7-12)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2
InChIKeyUYZVLCDVHPAXIL-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.68
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine

N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine (PubChem CID 115210777) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
PubChem CID115210777
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
SMILESFc1ccc(Br)cc1CNCCC1CCNC1
InChIInChI=1S/C13H18BrFN2/c14-12-1-2-13(15)11(7-12)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2
InChIKeyUYZVLCDVHPAXIL-UHFFFAOYSA-N
XLogP2.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-piperidin-3-ylethanamine
CID 117044344
N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210742
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210863
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606101
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
N-[(2-fluorophenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208851
N-(3-bromo-4-fluorophenyl)-2-pyrrolidin-3-ylacetamide
CID 113452141
3-[2-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine
CID 84713269
1-(5-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-3-ylethanamine
CID 116951610
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946
N-[(4-propylphenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210731
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine (CID 115210777) is N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine is Fc1ccc(Br)cc1CNCCC1CCNC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The InChIKey is UYZVLCDVHPAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c14-12-1-2-13(15)11(7-12)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine has a molecular weight of 301.20 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine is sourced from PubChem (CID 115210777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).