2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H14BrF2NO — CID 106273632

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2c(F)ccc(Br)c2F)CC2CCC1O2
InChIInChI=1S/C13H14BrF2NO/c14-9-2-3-10(15)8(12(9)16)6-13(17)5-7-1-4-11(13)18-7/h2-3,7,11H,1,4-6,17H2
InChIKeyDUXSXGMUPLKNFU-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.92
Rot. Bonds2

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 106273632) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID106273632
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2c(F)ccc(Br)c2F)CC2CCC1O2
InChIInChI=1S/C13H14BrF2NO/c14-9-2-3-10(15)8(12(9)16)6-13(17)5-7-1-4-11(13)18-7/h2-3,7,11H,1,4-6,17H2
InChIKeyDUXSXGMUPLKNFU-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 114861670
2-[(3-bromo-2,6-difluorophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 106273551
3-[(3-bromo-2,6-difluorophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 106273565
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 106265793
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
[1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 106273588
2-(3-phenoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65422682
3-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylazetidine
CID 106273157
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
2-[(1-cyclopentylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65420740
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 106265387

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 106273632) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(Cc2c(F)ccc(Br)c2F)CC2CCC1O2.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is DUXSXGMUPLKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-9-2-3-10(15)8(12(9)16)6-13(17)5-7-1-4-11(13)18-7/h2-3,7,11H,1,4-6,17H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 318.16 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 106273632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).