4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C14H10BrFN2O — CID 79800036

IUPAC4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(CBr)nc2)c(F)c1
InChIInChI=1S/C14H10BrFN2O/c15-6-12-3-4-13(8-18-12)19-9-11-2-1-10(7-17)5-14(11)16/h1-5,8H,6,9H2
InChIKeyGCVUCEPTLZVPGT-UHFFFAOYSA-N
MW321.15 g/mol
LogP3.57
Rot. Bonds4

About 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 79800036) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID79800036
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(CBr)nc2)c(F)c1
InChIInChI=1S/C14H10BrFN2O/c15-6-12-3-4-13(8-18-12)19-9-11-2-1-10(7-17)5-14(11)16/h1-5,8H,6,9H2
InChIKeyGCVUCEPTLZVPGT-UHFFFAOYSA-N
XLogP3.57
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79799520
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
CID 79799573
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
5-[(4-bromo-2-fluorophenyl)methoxy]-2-fluoropyridine
CID 115282947
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
2-[4-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]propanamide
CID 71996883
3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile
CID 175917694

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 79800036) is 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(CBr)nc2)c(F)c1.
What is the InChIKey of 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is GCVUCEPTLZVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c15-6-12-3-4-13(8-18-12)19-9-11-2-1-10(7-17)5-14(11)16/h1-5,8H,6,9H2.
What are the key properties of 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 321.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 79800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).