4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile

C14H8BrF2NO — CID 28880519

IUPAC4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2
InChIKeyGOYZMKOKBAVQFX-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.18
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile

4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 28880519) has the molecular formula C14H8BrF2NO and a molecular weight of 324.12 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
PubChem CID28880519
Molecular FormulaC14H8BrF2NO
Molecular Weight324.12 g/mol
Exact Mass322.98
IUPAC Name4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2
InChIKeyGOYZMKOKBAVQFX-UHFFFAOYSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103567000
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
CID 107667707
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile (CID 28880519) is 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(Br)cc2F)c(F)c1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is GOYZMKOKBAVQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2.
What are the key properties of 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile?
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile has a molecular weight of 324.12 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28880519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).