3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile

C15H11BrFNO — CID 107691629

IUPAC3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(CBr)cc2F)c1
InChIInChI=1S/C15H11BrFNO/c16-8-11-4-5-15(14(17)7-11)19-10-13-3-1-2-12(6-13)9-18/h1-7H,8,10H2
InChIKeyCRHSMBBMPZWBCW-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.17
Rot. Bonds4

About 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile

3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile (PubChem CID 107691629) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
PubChem CID107691629
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(CBr)cc2F)c1
InChIInChI=1S/C15H11BrFNO/c16-8-11-4-5-15(14(17)7-11)19-10-13-3-1-2-12(6-13)9-18/h1-7H,8,10H2
InChIKeyCRHSMBBMPZWBCW-UHFFFAOYSA-N
XLogP4.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
CID 107667707
zinc 3-(bromomethyl)benzonitrile
CID 18999076
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
4-(bromomethyl)-2-fluoro-1-(phenylmethoxymethoxy)benzene
CID 107691820
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile (CID 107691629) is 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(CBr)cc2F)c1.
What is the InChIKey of 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile?
The InChIKey is CRHSMBBMPZWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c16-8-11-4-5-15(14(17)7-11)19-10-13-3-1-2-12(6-13)9-18/h1-7H,8,10H2.
What are the key properties of 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile?
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 107691629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).