2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile

C8H4BrF3N2 — CID 118704175

IUPAC2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4BrF3N2/c9-6-5(1-3-13)2-4-14-7(6)8(10,11)12/h2,4H,1H2
InChIKeyJMQVOQINAXSYTD-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.93
Rot. Bonds1

About 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile

2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 118704175) has the molecular formula C8H4BrF3N2 and a molecular weight of 265.03 g/mol. Its IUPAC name is 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID118704175
Molecular FormulaC8H4BrF3N2
Molecular Weight265.03 g/mol
Exact Mass263.95
IUPAC Name2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4BrF3N2/c9-6-5(1-3-13)2-4-14-7(6)8(10,11)12/h2,4H,1H2
InChIKeyJMQVOQINAXSYTD-UHFFFAOYSA-N
XLogP2.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 118704175) is 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1ccnc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is JMQVOQINAXSYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2/c9-6-5(1-3-13)2-4-14-7(6)8(10,11)12/h2,4H,1H2.
What are the key properties of 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 265.03 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 118704175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).