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

C10H6BrF5N2O — CID 134671001

IUPAC2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H6BrF5N2O/c11-4-5-6(1-2-17)18-7(9(12)13)3-8(5)19-10(14,15)16/h3,9H,1,4H2
InChIKeyRQGGTVQRQJKAFB-UHFFFAOYSA-N
MW345.07 g/mol
LogP3.88
Rot. Bonds4

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

2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134671001) has the molecular formula C10H6BrF5N2O and a molecular weight of 345.07 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134671001
Molecular FormulaC10H6BrF5N2O
Molecular Weight345.07 g/mol
Exact Mass343.96
IUPAC Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H6BrF5N2O/c11-4-5-6(1-2-17)18-7(9(12)13)3-8(5)19-10(14,15)16/h3,9H,1,4H2
InChIKeyRQGGTVQRQJKAFB-UHFFFAOYSA-N
XLogP3.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134672673
2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 119022396
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140
2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087094
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804402
2-[6-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682362
2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118843950
2-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134662813
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070245
2-[2-(difluoromethyl)-6-fluoro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118854439
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134671001) is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1nc(C(F)F)cc(OC(F)(F)F)c1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is RQGGTVQRQJKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5N2O/c11-4-5-6(1-2-17)18-7(9(12)13)3-8(5)19-10(14,15)16/h3,9H,1,4H2.
What are the key properties of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 345.07 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134671001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).