2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile

C9H6BrF3N2 — CID 130081776

IUPAC2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)F)c(CBr)c1F
InChIInChI=1S/C9H6BrF3N2/c10-3-6-7(11)5(1-2-14)4-15-8(6)9(12)13/h4,9H,1,3H2
InChIKeyLADKGIFHQCQCDO-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.12
Rot. Bonds3

About 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile

2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile (PubChem CID 130081776) has the molecular formula C9H6BrF3N2 and a molecular weight of 279.06 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
PubChem CID130081776
Molecular FormulaC9H6BrF3N2
Molecular Weight279.06 g/mol
Exact Mass277.97
IUPAC Name2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)F)c(CBr)c1F
InChIInChI=1S/C9H6BrF3N2/c10-3-6-7(11)5(1-2-14)4-15-8(6)9(12)13/h4,9H,1,3H2
InChIKeyLADKGIFHQCQCDO-UHFFFAOYSA-N
XLogP3.12
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.12
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-[5-(aminomethyl)-2-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081612
2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130107143
2-[4-(aminomethyl)-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetonitrile
CID 118812879
2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099030
3-(bromomethyl)-2-(difluoromethyl)-5-fluoropyridine-4-carbonitrile
CID 130076091
4-bromo-5-(bromomethyl)-6-(difluoromethyl)pyridine-3-carbonitrile
CID 130108825
2-[4-(bromomethyl)-6-chloro-5-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130075171
2-[3-(bromomethyl)-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetonitrile
CID 130081790
2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099368
2-[4-bromo-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070567
5-(bromomethyl)-4-(cyanomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130078886
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile (CID 130081776) is 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile is N#CCc1cnc(C(F)F)c(CBr)c1F.
What is the InChIKey of 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile?
The InChIKey is LADKGIFHQCQCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2/c10-3-6-7(11)5(1-2-14)4-15-8(6)9(12)13/h4,9H,1,3H2.
What are the key properties of 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile?
2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile has a molecular weight of 279.06 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).