(3R)-4-bromo-3-fluorobutanenitrile

C4H5BrFN — CID 129416137

IUPAC(3R)-4-bromo-3-fluorobutanenitrile
SMILESN#CC[C@@H](F)CBr
InChIInChI=1S/C4H5BrFN/c5-3-4(6)1-2-7/h4H,1,3H2/t4-/m1/s1
InChIKeySWNCJGZKBONOFW-SCSAIBSYSA-N
MW165.99 g/mol
LogP1.63
Rot. Bonds2

About (3R)-4-bromo-3-fluorobutanenitrile

(3R)-4-bromo-3-fluorobutanenitrile (PubChem CID 129416137) has the molecular formula C4H5BrFN and a molecular weight of 165.99 g/mol. Its IUPAC name is (3R)-4-bromo-3-fluorobutanenitrile.

Molecular Properties

Compound Name(3R)-4-bromo-3-fluorobutanenitrile
PubChem CID129416137
Molecular FormulaC4H5BrFN
Molecular Weight165.99 g/mol
Exact Mass164.96
IUPAC Name(3R)-4-bromo-3-fluorobutanenitrile
SMILESN#CC[C@@H](F)CBr
InChIInChI=1S/C4H5BrFN/c5-3-4(6)1-2-7/h4H,1,3H2/t4-/m1/s1
InChIKeySWNCJGZKBONOFW-SCSAIBSYSA-N
XLogP1.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-4-bromo-3-fluorobutanenitrile?
The IUPAC name of (3R)-4-bromo-3-fluorobutanenitrile (CID 129416137) is (3R)-4-bromo-3-fluorobutanenitrile.
What is the SMILES notation for (3R)-4-bromo-3-fluorobutanenitrile?
The canonical SMILES for (3R)-4-bromo-3-fluorobutanenitrile is N#CC[C@@H](F)CBr.
What is the InChIKey of (3R)-4-bromo-3-fluorobutanenitrile?
The InChIKey is SWNCJGZKBONOFW-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H5BrFN/c5-3-4(6)1-2-7/h4H,1,3H2/t4-/m1/s1.
What are the key properties of (3R)-4-bromo-3-fluorobutanenitrile?
(3R)-4-bromo-3-fluorobutanenitrile has a molecular weight of 165.99 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-bromo-3-fluorobutanenitrile is sourced from PubChem (CID 129416137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).