1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene

C17H15ClF3NO3 — CID 91005284

IUPAC1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene
SMILESCC(C)OC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C17H15ClF3NO3/c1-11(2)25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24/h3-11H,1-2H3
InChIKeyXAKXDTSTYRZMGY-UHFFFAOYSA-N
MW373.76 g/mol
LogP5.48
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene

1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene (PubChem CID 91005284) has the molecular formula C17H15ClF3NO3 and a molecular weight of 373.76 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene
PubChem CID91005284
Molecular FormulaC17H15ClF3NO3
Molecular Weight373.76 g/mol
Exact Mass373.07
IUPAC Name1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene
SMILESCC(C)OC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C17H15ClF3NO3/c1-11(2)25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24/h3-11H,1-2H3
InChIKeyXAKXDTSTYRZMGY-UHFFFAOYSA-N
XLogP5.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene (CID 91005284) is 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene is CC(C)OC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene?
The InChIKey is XAKXDTSTYRZMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO3/c1-11(2)25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24/h3-11H,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene?
1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene has a molecular weight of 373.76 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-propan-2-yloxyethyl]-4-nitrobenzene is sourced from PubChem (CID 91005284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).