2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile

C9H3F6N3O3 — CID 133087630

IUPAC2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H3F6N3O3/c10-8(11,12)6-5(21-9(13,14)15)3-17-4(1-2-16)7(6)18(19)20/h3H,1H2
InChIKeyUTTLNCFMAVBYFM-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.97
Rot. Bonds3

About 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile

2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 133087630) has the molecular formula C9H3F6N3O3 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID133087630
Molecular FormulaC9H3F6N3O3
Molecular Weight315.13 g/mol
Exact Mass315.01
IUPAC Name2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H3F6N3O3/c10-8(11,12)6-5(21-9(13,14)15)3-17-4(1-2-16)7(6)18(19)20/h3H,1H2
InChIKeyUTTLNCFMAVBYFM-UHFFFAOYSA-N
XLogP2.97
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-methoxy-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134668919
2-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682963
2-[5-hydroxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681179
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
2-[3-iodo-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678939
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[5-fluoro-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663173
2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 134678331
2-[3-hydroxy-6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681205
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 133087630) is 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1ncc(OC(F)(F)F)c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is UTTLNCFMAVBYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6N3O3/c10-8(11,12)6-5(21-9(13,14)15)3-17-4(1-2-16)7(6)18(19)20/h3H,1H2.
What are the key properties of 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 315.13 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).