N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

C14H19BrFNO — CID 114135964

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1cccc(CNCCC2CCCCO2)c1Br
InChIInChI=1S/C14H19BrFNO/c15-14-11(4-3-6-13(14)16)10-17-8-7-12-5-1-2-9-18-12/h3-4,6,12,17H,1-2,5,7-10H2
InChIKeyLPEAKGJENMZQEA-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.64
Rot. Bonds5

About N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 114135964) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID114135964
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1cccc(CNCCC2CCCCO2)c1Br
InChIInChI=1S/C14H19BrFNO/c15-14-11(4-3-6-13(14)16)10-17-8-7-12-5-1-2-9-18-12/h3-4,6,12,17H,1-2,5,7-10H2
InChIKeyLPEAKGJENMZQEA-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.64
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-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 106263910
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
1-(2-bromo-3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105020405
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992776
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (CID 114135964) is N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is Fc1cccc(CNCCC2CCCCO2)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is LPEAKGJENMZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c15-14-11(4-3-6-13(14)16)10-17-8-7-12-5-1-2-9-18-12/h3-4,6,12,17H,1-2,5,7-10H2.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 114135964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).