4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile

C15H18BrFN2O — CID 107539832

IUPAC4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(N)CCCCCC2)c(F)c1Br
InChIInChI=1S/C15H18BrFN2O/c16-13-11(9-18)5-6-12(14(13)17)20-10-15(19)7-3-1-2-4-8-15/h5-6H,1-4,7-8,10,19H2
InChIKeyXLYQWRONAFDRSK-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.89
Rot. Bonds3

About 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile

4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile (PubChem CID 107539832) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
PubChem CID107539832
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(N)CCCCCC2)c(F)c1Br
InChIInChI=1S/C15H18BrFN2O/c16-13-11(9-18)5-6-12(14(13)17)20-10-15(19)7-3-1-2-4-8-15/h5-6H,1-4,7-8,10,19H2
InChIKeyXLYQWRONAFDRSK-UHFFFAOYSA-N
XLogP3.89
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-aminocyclohexyl)methoxy]-5-chlorobenzonitrile
CID 64571475
2-[(1-aminocyclopentyl)methoxy]-5-(trifluoromethyl)benzonitrile
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4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile
CID 107281557
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
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CID 156855931
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2-[(1-aminocyclopentyl)methoxy]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877225
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
1-[(4-bromophenoxy)methyl]cyclohexan-1-amine
CID 84715279
2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
CID 107539843

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile (CID 107539832) is 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(OCC2(N)CCCCCC2)c(F)c1Br.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile?
The InChIKey is XLYQWRONAFDRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c16-13-11(9-18)5-6-12(14(13)17)20-10-15(19)7-3-1-2-4-8-15/h5-6H,1-4,7-8,10,19H2.
What are the key properties of 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile?
4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile has a molecular weight of 341.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).