3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile

C15H11BrFNO — CID 107115238

IUPAC3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COCc2ccc(Br)cc2)c1F
InChIInChI=1S/C15H11BrFNO/c16-14-6-4-11(5-7-14)9-19-10-13-3-1-2-12(8-18)15(13)17/h1-7H,9-10H2
InChIKeyFLFSAGDDUHAAOP-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.18
Rot. Bonds4

About 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile

3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile (PubChem CID 107115238) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
PubChem CID107115238
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COCc2ccc(Br)cc2)c1F
InChIInChI=1S/C15H11BrFNO/c16-14-6-4-11(5-7-14)9-19-10-13-3-1-2-12(8-18)15(13)17/h1-7H,9-10H2
InChIKeyFLFSAGDDUHAAOP-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile (CID 107115238) is 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile is N#Cc1cccc(COCc2ccc(Br)cc2)c1F.
What is the InChIKey of 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile?
The InChIKey is FLFSAGDDUHAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c16-14-6-4-11(5-7-14)9-19-10-13-3-1-2-12(8-18)15(13)17/h1-7H,9-10H2.
What are the key properties of 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile?
3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).