N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

C13H17BrFNO — CID 60766476

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESFc1ccc(CNCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyKLDHOMOHODYGHB-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.25
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 60766476) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID60766476
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESFc1ccc(CNCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyKLDHOMOHODYGHB-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
4-fluoro-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 103948092
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine
CID 95592451
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (CID 60766476) is N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine is Fc1ccc(CNCCC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is KLDHOMOHODYGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-13-8-11(15)4-3-10(13)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 302.19 g/mol, XLogP of 3.25, 5 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-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 60766476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).