2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile

C9H5F3N2O3 — CID 115501376

IUPAC2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)5-17-7-1-2-8(14(15)16)6(3-7)4-13/h1-3H,5H2
InChIKeyVIPHJTRKMDLRGL-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.41
Rot. Bonds3

About 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile

2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 115501376) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID115501376
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Name2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)5-17-7-1-2-8(14(15)16)6(3-7)4-13/h1-3H,5H2
InChIKeyVIPHJTRKMDLRGL-UHFFFAOYSA-N
XLogP2.41
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.41
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-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-heptoxy-2-nitrobenzonitrile
CID 115501456
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile (CID 115501376) is 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is VIPHJTRKMDLRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c10-9(11,12)5-17-7-1-2-8(14(15)16)6(3-7)4-13/h1-3H,5H2.
What are the key properties of 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile?
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 246.14 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 115501376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).