2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile

C9H4F5IN2O — CID 134668097

IUPAC2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cnc(I)c1C(F)F
InChIInChI=1S/C9H4F5IN2O/c10-7(11)6-4(1-2-16)5(3-17-8(6)15)18-9(12,13)14/h3,7H,1H2
InChIKeySGYPFRKOZORUPM-UHFFFAOYSA-N
MW378.04 g/mol
LogP3.59
Rot. Bonds3

About 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile

2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile (PubChem CID 134668097) has the molecular formula C9H4F5IN2O and a molecular weight of 378.04 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
PubChem CID134668097
Molecular FormulaC9H4F5IN2O
Molecular Weight378.04 g/mol
Exact Mass377.93
IUPAC Name2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cnc(I)c1C(F)F
InChIInChI=1S/C9H4F5IN2O/c10-7(11)6-4(1-2-16)5(3-17-8(6)15)18-9(12,13)14/h3,7H,1H2
InChIKeySGYPFRKOZORUPM-UHFFFAOYSA-N
XLogP3.59
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659660
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134671106
2-[2-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118809409
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
[2-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118837393
2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130092527
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
2-[2-(difluoromethyl)-6-fluoro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118854439

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile (CID 134668097) is 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile is N#CCc1c(OC(F)(F)F)cnc(I)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The InChIKey is SGYPFRKOZORUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5IN2O/c10-7(11)6-4(1-2-16)5(3-17-8(6)15)18-9(12,13)14/h3,7H,1H2.
What are the key properties of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile has a molecular weight of 378.04 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134668097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).