3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile

C10H7F3N2O3 — CID 82000446

IUPAC3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)7-2-3-9(18-5-1-4-14)8(6-7)15(16)17/h2-3,6H,1,5H2
InChIKeyPYFSEPBLZUCGDP-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile

3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile (PubChem CID 82000446) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
PubChem CID82000446
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)7-2-3-9(18-5-1-4-14)8(6-7)15(16)17/h2-3,6H,1,5H2
InChIKeyPYFSEPBLZUCGDP-UHFFFAOYSA-N
XLogP2.91
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
CID 86788095
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile (CID 82000446) is 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile is N#CCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile?
The InChIKey is PYFSEPBLZUCGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)7-2-3-9(18-5-1-4-14)8(6-7)15(16)17/h2-3,6H,1,5H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile?
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile has a molecular weight of 260.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile is sourced from PubChem (CID 82000446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).