1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile

C11H8BrF2NO — CID 155203553

IUPAC1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COc2c(F)cc(Br)cc2F)CC1
InChIInChI=1S/C11H8BrF2NO/c12-7-3-8(13)10(9(14)4-7)16-6-11(5-15)1-2-11/h3-4H,1-2,6H2
InChIKeyVESJACVVATTWRK-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.41
Rot. Bonds3

About 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile

1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile (PubChem CID 155203553) has the molecular formula C11H8BrF2NO and a molecular weight of 288.09 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile
PubChem CID155203553
Molecular FormulaC11H8BrF2NO
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COc2c(F)cc(Br)cc2F)CC1
InChIInChI=1S/C11H8BrF2NO/c12-7-3-8(13)10(9(14)4-7)16-6-11(5-15)1-2-11/h3-4H,1-2,6H2
InChIKeyVESJACVVATTWRK-UHFFFAOYSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 14182035
5-Bromo-2-(2,2-difluoroethoxy)-1,3-difluorobenzene
CID 15217334
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CID 18446944
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile (CID 155203553) is 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile is N#CC1(COc2c(F)cc(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile?
The InChIKey is VESJACVVATTWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO/c12-7-3-8(13)10(9(14)4-7)16-6-11(5-15)1-2-11/h3-4H,1-2,6H2.
What are the key properties of 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile?
1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile has a molecular weight of 288.09 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).