2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C9H4BrF5N2O — CID 119022396

IUPAC2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cc(C(F)F)nc1Br
InChIInChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)3-5(17-7)8(11)12/h3,8H,1H2
InChIKeyLIJSWLXHUHZDST-UHFFFAOYSA-N
MW331.04 g/mol
LogP3.75
Rot. Bonds3

About 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 119022396) has the molecular formula C9H4BrF5N2O and a molecular weight of 331.04 g/mol. Its IUPAC name is 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID119022396
Molecular FormulaC9H4BrF5N2O
Molecular Weight331.04 g/mol
Exact Mass329.94
IUPAC Name2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cc(C(F)F)nc1Br
InChIInChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)3-5(17-7)8(11)12/h3,8H,1H2
InChIKeyLIJSWLXHUHZDST-UHFFFAOYSA-N
XLogP3.75
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.04
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134672673
2-[2-(difluoromethyl)-6-fluoro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118854439
2-[2-cyano-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119014377
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
2-amino-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 119001123
3-(cyanomethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carbonitrile
CID 119009167
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804402
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070245
2-[6-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682362
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 119022396) is 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(OC(F)(F)F)cc(C(F)F)nc1Br.
What is the InChIKey of 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is LIJSWLXHUHZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)3-5(17-7)8(11)12/h3,8H,1H2.
What are the key properties of 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 331.04 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 119022396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).