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

C9H4F5IN2 — CID 133100295

IUPAC2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C9H4F5IN2/c10-8(11)4-3-17-5(1-2-16)6(7(4)15)9(12,13)14/h3,8H,1H2
InChIKeyUZQBUODQTLLBSG-UHFFFAOYSA-N
MW362.04 g/mol
LogP3.71
Rot. Bonds2

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

2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 133100295) has the molecular formula C9H4F5IN2 and a molecular weight of 362.04 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID133100295
Molecular FormulaC9H4F5IN2
Molecular Weight362.04 g/mol
Exact Mass361.93
IUPAC Name2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C9H4F5IN2/c10-8(11)4-3-17-5(1-2-16)6(7(4)15)9(12,13)14/h3,8H,1H2
InChIKeyUZQBUODQTLLBSG-UHFFFAOYSA-N
XLogP3.71
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carbonitrile
CID 130077493
2-[4-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetonitrile
CID 118804825
2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087437
2-[4-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118840572
2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 133100098
5-(difluoromethyl)-3-iodo-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 130077417
2-[4-(difluoromethyl)-5-hydroxy-3-iodo-2-pyridinyl]acetonitrile
CID 118852004
2-[5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 171029480
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[5-(difluoromethyl)-4-fluoro-3-hydroxy-2-pyridinyl]acetonitrile
CID 130079552
2-[3-bromo-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetonitrile
CID 130109640
2-[3-amino-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134685819

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 133100295) is 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1ncc(C(F)F)c(I)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is UZQBUODQTLLBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5IN2/c10-8(11)4-3-17-5(1-2-16)6(7(4)15)9(12,13)14/h3,8H,1H2.
What are the key properties of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 362.04 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133100295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).