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

C9H4F6N2 — CID 133103967

IUPAC2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(F)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2/c10-7(11)5-6(9(13,14)15)4(1-2-16)3-17-8(5)12/h3,7H,1H2
InChIKeyDCEZPQAGMDXXNI-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.24
Rot. Bonds2

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

2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 133103967) has the molecular formula C9H4F6N2 and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID133103967
Molecular FormulaC9H4F6N2
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(F)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2/c10-7(11)5-6(9(13,14)15)4(1-2-16)3-17-8(5)12/h3,7H,1H2
InChIKeyDCEZPQAGMDXXNI-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119006914
2-[4-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118840572
2-[3-(difluoromethyl)-2,5-difluoro-4-pyridinyl]acetonitrile
CID 130099807
5-(bromomethyl)-4-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)pyridine
CID 130081732
2-[3-(difluoromethyl)-2-fluoro-5-methyl-4-pyridinyl]acetonitrile
CID 130081059
4-(cyanomethyl)-5-(difluoromethyl)-6-fluoropyridine-3-carbonitrile
CID 134675025
2-[4-(difluoromethyl)-5-fluoro-6-methoxy-3-pyridinyl]acetonitrile
CID 133105690
2-[6-cyano-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 133106191
2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095159
5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
2-[2-(difluoromethyl)-5-hydroxy-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118814850
2-[5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 171029480

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 133103967) is 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cnc(F)c(C(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is DCEZPQAGMDXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2/c10-7(11)5-6(9(13,14)15)4(1-2-16)3-17-8(5)12/h3,7H,1H2.
What are the key properties of 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 133103967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).