2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline

C13H17BrFNO — CID 107599198

IUPAC2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
SMILESCC1(C)CCC(CNc2c(F)cccc2Br)O1
InChIInChI=1S/C13H17BrFNO/c1-13(2)7-6-9(17-13)8-16-12-10(14)4-3-5-11(12)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyLSQJMPCWYMDWQF-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.96
Rot. Bonds3

About 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline

2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline (PubChem CID 107599198) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
PubChem CID107599198
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
SMILESCC1(C)CCC(CNc2c(F)cccc2Br)O1
InChIInChI=1S/C13H17BrFNO/c1-13(2)7-6-9(17-13)8-16-12-10(14)4-3-5-11(12)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyLSQJMPCWYMDWQF-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
CID 104626192
4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
CID 116521184
2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 116521173
4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
CID 116521095
1-(5,5-dimethyloxolan-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 116521177
2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 107597405
2-bromo-N-(3,3-dimethylcyclopentyl)-6-fluoroaniline
CID 107597939
N-(2-bromo-6-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 107598228
5-[3-bromo-2-(2-fluorophenyl)propyl]-2,2-dimethyloxolane
CID 116525249
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-ethoxyaniline
CID 116521071
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 116521577
2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
CID 107598041

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline (CID 107599198) is 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline is CC1(C)CCC(CNc2c(F)cccc2Br)O1.
What is the InChIKey of 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline?
The InChIKey is LSQJMPCWYMDWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2)7-6-9(17-13)8-16-12-10(14)4-3-5-11(12)15/h3-5,9,16H,6-8H2,1-2H3.
What are the key properties of 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline?
2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline has a molecular weight of 302.19 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107599198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).