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

C8H4F6N2O4 — CID 133087633

IUPAC[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESO=[N+]([O-])c1ncc(C(F)(F)F)c(OC(F)(F)F)c1CO
InChIInChI=1S/C8H4F6N2O4/c9-7(10,11)4-1-15-6(16(18)19)3(2-17)5(4)20-8(12,13)14/h1,17H,2H2
InChIKeyKKPOWYMBRWPOIR-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.40
Rot. Bonds3

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

[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 133087633) has the molecular formula C8H4F6N2O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID133087633
Molecular FormulaC8H4F6N2O4
Molecular Weight306.12 g/mol
Exact Mass306.01
IUPAC Name[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESO=[N+]([O-])c1ncc(C(F)(F)F)c(OC(F)(F)F)c1CO
InChIInChI=1S/C8H4F6N2O4/c9-7(10,11)4-1-15-6(16(18)19)3(2-17)5(4)20-8(12,13)14/h1,17H,2H2
InChIKeyKKPOWYMBRWPOIR-UHFFFAOYSA-N
XLogP2.40
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

4-(aminomethyl)-6-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 118829972
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
[4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 134669917
5-(difluoromethyl)-3-fluoro-2-nitro-4-(trifluoromethoxy)pyridine
CID 134659642
[5-iodo-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134676231
4-(difluoromethyl)-5-methyl-2-nitro-3-(trifluoromethoxy)pyridine
CID 134672786
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
methyl 5-iodo-6-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666780
3-(aminomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridin-2-amine
CID 119005601
5-hydroxy-2-nitro-3-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134666704

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 133087633) is [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol is O=[N+]([O-])c1ncc(C(F)(F)F)c(OC(F)(F)F)c1CO.
What is the InChIKey of [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is KKPOWYMBRWPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N2O4/c9-7(10,11)4-1-15-6(16(18)19)3(2-17)5(4)20-8(12,13)14/h1,17H,2H2.
What are the key properties of [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol?
[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 306.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 133087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).