2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile

C7H2BrF3N2 — CID 118992419

IUPAC2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)ccnc1Br
InChIInChI=1S/C7H2BrF3N2/c8-6-4(3-12)5(1-2-13-6)7(9,10)11/h1-2H
InChIKeyQRGKZFFVPPKBSA-UHFFFAOYSA-N
MW251.00 g/mol
LogP2.73
Rot. Bonds

About 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile

2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 118992419) has the molecular formula C7H2BrF3N2 and a molecular weight of 251.00 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID118992419
Molecular FormulaC7H2BrF3N2
Molecular Weight251.00 g/mol
Exact Mass249.94
IUPAC Name2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)ccnc1Br
InChIInChI=1S/C7H2BrF3N2/c8-6-4(3-12)5(1-2-13-6)7(9,10)11/h1-2H
InChIKeyQRGKZFFVPPKBSA-UHFFFAOYSA-N
XLogP2.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.00
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 118992419) is 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)ccnc1Br.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QRGKZFFVPPKBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3N2/c8-6-4(3-12)5(1-2-13-6)7(9,10)11/h1-2H.
What are the key properties of 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 251.00 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118992419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).