2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile

C10H6BrF5N2 — CID 118849533

IUPAC2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(CBr)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H6BrF5N2/c11-3-7-5(1-2-17)8(9(12)13)6(4-18-7)10(14,15)16/h4,9H,1,3H2
InChIKeyIIEYSPNWODLPSE-UHFFFAOYSA-N
MW329.07 g/mol
LogP4.00
Rot. Bonds3

About 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 118849533) has the molecular formula C10H6BrF5N2 and a molecular weight of 329.07 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID118849533
Molecular FormulaC10H6BrF5N2
Molecular Weight329.07 g/mol
Exact Mass327.96
IUPAC Name2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(CBr)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H6BrF5N2/c11-3-7-5(1-2-17)8(9(12)13)6(4-18-7)10(14,15)16/h4,9H,1,3H2
InChIKeyIIEYSPNWODLPSE-UHFFFAOYSA-N
XLogP4.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119003826
2-[2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-pyridinyl]acetonitrile
CID 130087046
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 130081759
2-[4-amino-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118812030
2-[3-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133098584
2-[3-bromo-2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130070225
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 130081801
2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 118838272
2-[6-(bromomethyl)-5-chloro-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 118832614
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118815881

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 118849533) is 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(CBr)ncc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is IIEYSPNWODLPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5N2/c11-3-7-5(1-2-17)8(9(12)13)6(4-18-7)10(14,15)16/h4,9H,1,3H2.
What are the key properties of 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 329.07 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118849533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).