1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol

C14H9ClF3NO3 — CID 91079756

IUPAC1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(20,14(16,17)18)10-3-7-12(8-4-10)19(21)22/h1-8,20H
InChIKeyMAGYSRMIANNORR-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol

1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol (PubChem CID 91079756) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol
PubChem CID91079756
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(20,14(16,17)18)10-3-7-12(8-4-10)19(21)22/h1-8,20H
InChIKeyMAGYSRMIANNORR-UHFFFAOYSA-N
XLogP4.05
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol (CID 91079756) is 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol?
The InChIKey is MAGYSRMIANNORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(20,14(16,17)18)10-3-7-12(8-4-10)19(21)22/h1-8,20H.
What are the key properties of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol?
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol has a molecular weight of 331.68 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 91079756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).