3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile

C10H7F3N2O3 — CID 112687406

IUPAC3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)3-4-18-9-2-1-7(6-14)5-8(9)15(16)17/h1-2,5H,3-4H2
InChIKeySAZIFECMKIWTIA-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.80
Rot. Bonds4

About 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile

3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile (PubChem CID 112687406) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile
PubChem CID112687406
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)3-4-18-9-2-1-7(6-14)5-8(9)15(16)17/h1-2,5H,3-4H2
InChIKeySAZIFECMKIWTIA-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile?
The IUPAC name of 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile (CID 112687406) is 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile.
What is the SMILES notation for 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile?
The canonical SMILES for 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile is N#Cc1ccc(OCCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile?
The InChIKey is SAZIFECMKIWTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)3-4-18-9-2-1-7(6-14)5-8(9)15(16)17/h1-2,5H,3-4H2.
What are the key properties of 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile?
3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile has a molecular weight of 260.17 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3,3,3-trifluoropropoxy)benzonitrile is sourced from PubChem (CID 112687406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).