3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile

C14H9BrFNO — CID 107115105

IUPAC3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cccc(Br)c2)c1F
InChIInChI=1S/C14H9BrFNO/c15-12-5-2-6-13(7-12)18-9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2
InChIKeySQWYNDPAUODLPO-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.04
Rot. Bonds3

About 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile

3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107115105) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107115105
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2cccc(Br)c2)c1F
InChIInChI=1S/C14H9BrFNO/c15-12-5-2-6-13(7-12)18-9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2
InChIKeySQWYNDPAUODLPO-UHFFFAOYSA-N
XLogP4.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
CID 107115238
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile (CID 107115105) is 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2cccc(Br)c2)c1F.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is SQWYNDPAUODLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO/c15-12-5-2-6-13(7-12)18-9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2.
What are the key properties of 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile?
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 306.13 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).