2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline

C12H15BrFNO — CID 104626192

IUPAC2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1cccc(Br)c1NCC1CCOCC1
InChIInChI=1S/C12H15BrFNO/c13-10-2-1-3-11(14)12(10)15-8-9-4-6-16-7-5-9/h1-3,9,15H,4-8H2
InChIKeyDDJNTBBSYNFQIG-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.43
Rot. Bonds3

About 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline

2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline (PubChem CID 104626192) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
PubChem CID104626192
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
SMILESFc1cccc(Br)c1NCC1CCOCC1
InChIInChI=1S/C12H15BrFNO/c13-10-2-1-3-11(14)12(10)15-8-9-4-6-16-7-5-9/h1-3,9,15H,4-8H2
InChIKeyDDJNTBBSYNFQIG-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,6-difluoro-N-(oxan-4-ylmethyl)aniline
CID 62384569
2-fluoro-6-methyl-N-(oxolan-3-ylmethyl)aniline
CID 104843513
3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline
CID 123583224
2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
CID 107599198
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138
3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 55225841
2,6-difluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655067
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
1-(2,6-difluorophenyl)-2-(oxan-4-ylmethylamino)ethanol
CID 63711662
2-bromo-N-[(2-cyclopropylphenyl)methyl]-6-fluoroaniline
CID 107598245
2-chloro-6-methyl-N-(oxan-4-ylmethyl)aniline
CID 66253970
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline (CID 104626192) is 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline is Fc1cccc(Br)c1NCC1CCOCC1.
What is the InChIKey of 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is DDJNTBBSYNFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c13-10-2-1-3-11(14)12(10)15-8-9-4-6-16-7-5-9/h1-3,9,15H,4-8H2.
What are the key properties of 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline?
2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 288.16 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 104626192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).