N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C14H18BrFN2 — CID 54967491

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFc1ccc(CNC2CCN3CCCC23)c(Br)c1
InChIInChI=1S/C14H18BrFN2/c15-12-8-11(16)4-3-10(12)9-17-13-5-7-18-6-1-2-14(13)18/h3-4,8,13-14,17H,1-2,5-7,9H2
InChIKeyKGTOEBSYSMCORT-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.91
Rot. Bonds3

About N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 54967491) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID54967491
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFc1ccc(CNC2CCN3CCCC23)c(Br)c1
InChIInChI=1S/C14H18BrFN2/c15-12-8-11(16)4-3-10(12)9-17-13-5-7-18-6-1-2-14(13)18/h3-4,8,13-14,17H,1-2,5-7,9H2
InChIKeyKGTOEBSYSMCORT-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(2,5-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 65316441
N-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 103792591
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
CID 61390738
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
2,6-difluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]phenol
CID 79831328
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852969
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
N-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 104791697
N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 115876037

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 54967491) is N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is Fc1ccc(CNC2CCN3CCCC23)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is KGTOEBSYSMCORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c15-12-8-11(16)4-3-10(12)9-17-13-5-7-18-6-1-2-14(13)18/h3-4,8,13-14,17H,1-2,5-7,9H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 313.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 54967491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).