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

C9H4F5IN2 — CID 133100436

IUPAC2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)cnc(I)c1C(F)F
InChIInChI=1S/C9H4F5IN2/c10-7(11)6-4(1-2-16)5(9(12,13)14)3-17-8(6)15/h3,7H,1H2
InChIKeyZYERGJOUOLNIKM-UHFFFAOYSA-N
MW362.04 g/mol
LogP3.71
Rot. Bonds2

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

2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 133100436) has the molecular formula C9H4F5IN2 and a molecular weight of 362.04 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID133100436
Molecular FormulaC9H4F5IN2
Molecular Weight362.04 g/mol
Exact Mass361.93
IUPAC Name2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)cnc(I)c1C(F)F
InChIInChI=1S/C9H4F5IN2/c10-7(11)6-4(1-2-16)5(9(12,13)14)3-17-8(6)15/h3,7H,1H2
InChIKeyZYERGJOUOLNIKM-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[3-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133098584
2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119003826
2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118849533
2-[4-amino-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118812030
ethyl 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100041
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 130980173
2-[2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-pyridinyl]acetonitrile
CID 130087046
2-[4-(difluoromethyl)-5-methyl-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118801473
2-[4-(difluoromethyl)-5-hydroxy-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118851080
2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
CID 130073247

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 133100436) is 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1c(C(F)(F)F)cnc(I)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is ZYERGJOUOLNIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5IN2/c10-7(11)6-4(1-2-16)5(9(12,13)14)3-17-8(6)15/h3,7H,1H2.
What are the key properties of 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[3-(difluoromethyl)-2-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-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 133100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).