5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile

C10H6BrF2N3 — CID 130078881

IUPAC5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
SMILESN#CCc1c(CBr)cnc(C#N)c1C(F)F
InChIInChI=1S/C10H6BrF2N3/c11-3-6-5-16-8(4-15)9(10(12)13)7(6)1-2-14/h5,10H,1,3H2
InChIKeyMVLBWFXDSIULMS-UHFFFAOYSA-N
MW286.08 g/mol
LogP2.85
Rot. Bonds3

About 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile

5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile (PubChem CID 130078881) has the molecular formula C10H6BrF2N3 and a molecular weight of 286.08 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
PubChem CID130078881
Molecular FormulaC10H6BrF2N3
Molecular Weight286.08 g/mol
Exact Mass284.97
IUPAC Name5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
SMILESN#CCc1c(CBr)cnc(C#N)c1C(F)F
InChIInChI=1S/C10H6BrF2N3/c11-3-6-5-16-8(4-15)9(10(12)13)7(6)1-2-14/h5,10H,1,3H2
InChIKeyMVLBWFXDSIULMS-UHFFFAOYSA-N
XLogP2.85
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.85
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-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
5-(cyanomethyl)-4-(difluoromethyl)-3-iodopyridine-2-carbonitrile
CID 130077459
2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130107143
2-[2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-pyridinyl]acetonitrile
CID 130087046
2-[4-(bromomethyl)-6-chloro-5-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130075171
5-(aminomethyl)-4-bromo-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130108771
2-[2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 130081759
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
2-[6-(bromomethyl)-5-chloro-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 118832614
6-bromo-4-(cyanomethyl)-5-(difluoromethyl)pyridine-3-carbonitrile
CID 119010650
5-(aminomethyl)-4-chloro-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130071100
2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081776

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile (CID 130078881) is 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile is N#CCc1c(CBr)cnc(C#N)c1C(F)F.
What is the InChIKey of 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile?
The InChIKey is MVLBWFXDSIULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N3/c11-3-6-5-16-8(4-15)9(10(12)13)7(6)1-2-14/h5,10H,1,3H2.
What are the key properties of 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile?
5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile has a molecular weight of 286.08 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130078881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).