2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile

C14H9BrFNS — CID 54161618

IUPAC2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Sc1cccc(CBr)c1
InChIInChI=1S/C14H9BrFNS/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyOOUNHRHNPZNRSW-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.74
Rot. Bonds3

About 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile

2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile (PubChem CID 54161618) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile
PubChem CID54161618
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Sc1cccc(CBr)c1
InChIInChI=1S/C14H9BrFNS/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyOOUNHRHNPZNRSW-UHFFFAOYSA-N
XLogP4.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile?
The IUPAC name of 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile (CID 54161618) is 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile is N#Cc1c(F)cccc1Sc1cccc(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile?
The InChIKey is OOUNHRHNPZNRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2.
What are the key properties of 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile?
2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile has a molecular weight of 322.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile is sourced from PubChem (CID 54161618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).