2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile

C14H7F3N2O3 — CID 23344653

IUPAC2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)10-1-6-13(9(7-10)8-18)22-12-4-2-11(3-5-12)19(20)21/h1-7H
InChIKeyRXPKRIARWYZKKE-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.28
Rot. Bonds3

About 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile

2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile (PubChem CID 23344653) has the molecular formula C14H7F3N2O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
PubChem CID23344653
Molecular FormulaC14H7F3N2O3
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)10-1-6-13(9(7-10)8-18)22-12-4-2-11(3-5-12)19(20)21/h1-7H
InChIKeyRXPKRIARWYZKKE-UHFFFAOYSA-N
XLogP4.28
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
CID 57006201
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile
CID 47079122
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
2-(2-hydroxyphenoxy)-5-(trifluoromethyl)benzonitrile
CID 12805692

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile (CID 23344653) is 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile?
The InChIKey is RXPKRIARWYZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3/c15-14(16,17)10-1-6-13(9(7-10)8-18)22-12-4-2-11(3-5-12)19(20)21/h1-7H.
What are the key properties of 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile?
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 23344653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).