4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile

C14H8BrF2NO — CID 107667707

IUPAC4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCc2ccc(F)c(Br)c2)c(F)c1
InChIInChI=1S/C14H8BrF2NO/c15-11-5-10(1-3-12(11)16)8-19-14-4-2-9(7-18)6-13(14)17/h1-6H,8H2
InChIKeyCGLLDASKUCONRD-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.18
Rot. Bonds3

About 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile

4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile (PubChem CID 107667707) has the molecular formula C14H8BrF2NO and a molecular weight of 324.12 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
PubChem CID107667707
Molecular FormulaC14H8BrF2NO
Molecular Weight324.12 g/mol
Exact Mass322.98
IUPAC Name4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCc2ccc(F)c(Br)c2)c(F)c1
InChIInChI=1S/C14H8BrF2NO/c15-11-5-10(1-3-12(11)16)8-19-14-4-2-9(7-18)6-13(14)17/h1-6H,8H2
InChIKeyCGLLDASKUCONRD-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

5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 107692866
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-fluoro-4-(furan-3-ylmethoxy)benzonitrile
CID 107670468
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63534718
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile (CID 107667707) is 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCc2ccc(F)c(Br)c2)c(F)c1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile?
The InChIKey is CGLLDASKUCONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO/c15-11-5-10(1-3-12(11)16)8-19-14-4-2-9(7-18)6-13(14)17/h1-6H,8H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile?
4-[(3-bromo-4-fluorophenyl)methoxy]-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-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).