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

C9H4F5IN2 — CID 118843000

IUPAC2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)cnc(C(F)F)c1I
InChIInChI=1S/C9H4F5IN2/c10-8(11)7-6(15)4(1-2-16)5(3-17-7)9(12,13)14/h3,8H,1H2
InChIKeyVVPVANISEWRPAX-UHFFFAOYSA-N
MW362.04 g/mol
LogP3.71
Rot. Bonds2

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

2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 118843000) has the molecular formula C9H4F5IN2 and a molecular weight of 362.04 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID118843000
Molecular FormulaC9H4F5IN2
Molecular Weight362.04 g/mol
Exact Mass361.93
IUPAC Name2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)cnc(C(F)F)c1I
InChIInChI=1S/C9H4F5IN2/c10-8(11)7-6(15)4(1-2-16)5(3-17-7)9(12,13)14/h3,8H,1H2
InChIKeyVVPVANISEWRPAX-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

4-(chloromethyl)-2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)pyridine
CID 130087396
[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]methanol
CID 118854091
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[5-bromo-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 130068353
[2-(difluoromethyl)-4-iodo-5-(trifluoromethyl)-3-pyridinyl]methanamine
CID 130086810
2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)pyridin-4-amine
CID 118812353
2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119003826
5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
2-[2-(difluoromethyl)-5-hydroxy-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118814850
2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118849533
2-[3-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133098584
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 130980173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 118843000) is 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1c(C(F)(F)F)cnc(C(F)F)c1I.
What is the InChIKey of 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is VVPVANISEWRPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5IN2/c10-8(11)7-6(15)4(1-2-16)5(3-17-7)9(12,13)14/h3,8H,1H2.
What are the key properties of 2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-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-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 118843000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).