4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile

C18H9F6N5O3 — CID 122191353

IUPAC4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2)cc1C(F)(F)F
InChIInChI=1S/C18H9F6N5O3/c19-17(20,21)14-5-12(2-1-10(14)7-25)28-8-11(26-27-28)9-32-16-4-3-13(29(30)31)6-15(16)18(22,23)24/h1-6,8H,9H2
InChIKeyZDTSWELNOMCMMY-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.66
Rot. Bonds5

About 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 122191353) has the molecular formula C18H9F6N5O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID122191353
Molecular FormulaC18H9F6N5O3
Molecular Weight457.29 g/mol
Exact Mass457.06
IUPAC Name4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2)cc1C(F)(F)F
InChIInChI=1S/C18H9F6N5O3/c19-17(20,21)14-5-12(2-1-10(14)7-25)28-8-11(26-27-28)9-32-16-4-3-13(29(30)31)6-15(16)18(22,23)24/h1-6,8H,9H2
InChIKeyZDTSWELNOMCMMY-UHFFFAOYSA-N
XLogP4.66
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]benzonitrile
CID 60586377
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611000
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
CID 118731829
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 167745926
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
3-methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 48923943
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 122191353) is 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZDTSWELNOMCMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5O3/c19-17(20,21)14-5-12(2-1-10(14)7-25)28-8-11(26-27-28)9-32-16-4-3-13(29(30)31)6-15(16)18(22,23)24/h1-6,8H,9H2.
What are the key properties of 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 457.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122191353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).