2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline

C12H14BrF2NO — CID 63738932

IUPAC2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCC2CCCOC2)c(Br)c1
InChIInChI=1S/C12H14BrF2NO/c13-10-4-9(14)5-11(15)12(10)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7H2
InChIKeyOYIFZRVAVZPTBX-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.57
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline

2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline (PubChem CID 63738932) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
PubChem CID63738932
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCC2CCCOC2)c(Br)c1
InChIInChI=1S/C12H14BrF2NO/c13-10-4-9(14)5-11(15)12(10)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7H2
InChIKeyOYIFZRVAVZPTBX-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.57
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
3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
CID 78988384
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline
CID 107131387
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497
2-bromo-4,6-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172288
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 114088992
3-bromo-5-chloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 114835731
3-bromo-2-N-(oxan-3-ylmethyl)pyridine-2,5-diamine
CID 79535173
2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
CID 104626192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline (CID 63738932) is 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline is Fc1cc(F)c(NCC2CCCOC2)c(Br)c1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is OYIFZRVAVZPTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-10-4-9(14)5-11(15)12(10)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7H2.
What are the key properties of 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline?
2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 306.15 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63738932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).