3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine

C14H8ClF3N6O2 — CID 110208574

IUPAC3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(C(c2nn[nH]n2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H8ClF3N6O2/c15-10-5-8(14(16,17)18)6-19-12(10)11(13-20-22-23-21-13)7-1-3-9(4-2-7)24(25)26/h1-6,11H,(H,20,21,22,23)
InChIKeyPMEWIDAEHXPRJC-UHFFFAOYSA-N
MW384.71 g/mol
LogP3.36
Rot. Bonds4

About 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine (PubChem CID 110208574) has the molecular formula C14H8ClF3N6O2 and a molecular weight of 384.71 g/mol. Its IUPAC name is 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine
PubChem CID110208574
Molecular FormulaC14H8ClF3N6O2
Molecular Weight384.71 g/mol
Exact Mass384.03
IUPAC Name3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(C(c2nn[nH]n2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H8ClF3N6O2/c15-10-5-8(14(16,17)18)6-19-12(10)11(13-20-22-23-21-13)7-1-3-9(4-2-7)24(25)26/h1-6,11H,(H,20,21,22,23)
InChIKeyPMEWIDAEHXPRJC-UHFFFAOYSA-N
XLogP3.36
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-2-[(4-chlorophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine
CID 110208573
[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-nitrophenyl)methylidene]hydrazine
CID 1483166
3-chloro-N-methyl-N-[2-(2H-tetrazol-5-yl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146139841
2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 170875466
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463
3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 4104220
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
3-chloro-2-(1-fluoro-2-iodoethyl)-5-(trifluoromethyl)pyridine
CID 163548685
3-chloro-2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)pyridine
CID 18327281

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine (CID 110208574) is 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1ccc(C(c2nn[nH]n2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is PMEWIDAEHXPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N6O2/c15-10-5-8(14(16,17)18)6-19-12(10)11(13-20-22-23-21-13)7-1-3-9(4-2-7)24(25)26/h1-6,11H,(H,20,21,22,23).
What are the key properties of 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 384.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-nitrophenyl)-(2H-tetrazol-5-yl)methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 110208574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).