N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

C14H18BrF2NO — CID 106263910

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1ccc(Br)c(F)c1CNCCC1CCCCO1
InChIInChI=1S/C14H18BrF2NO/c15-12-4-5-13(16)11(14(12)17)9-18-7-6-10-3-1-2-8-19-10/h4-5,10,18H,1-3,6-9H2
InChIKeyFKCYCVCRMQZZAC-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.78
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 106263910) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID106263910
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1ccc(Br)c(F)c1CNCCC1CCCCO1
InChIInChI=1S/C14H18BrF2NO/c15-12-4-5-13(16)11(14(12)17)9-18-7-6-10-3-1-2-8-19-10/h4-5,10,18H,1-3,6-9H2
InChIKeyFKCYCVCRMQZZAC-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
2-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106263498
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 106942992
N-[(5-methylfuran-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992898
N-[(5-ethylthiophen-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362826

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (CID 106263910) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is Fc1ccc(Br)c(F)c1CNCCC1CCCCO1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is FKCYCVCRMQZZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c15-12-4-5-13(16)11(14(12)17)9-18-7-6-10-3-1-2-8-19-10/h4-5,10,18H,1-3,6-9H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 334.20 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 106263910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).