1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol

C16H14F3NO3 — CID 67170839

IUPAC1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol
SMILESCc1cc(C(O)(c2ccccc2)C(F)(F)F)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F3NO3/c1-10-8-13(9-11(2)14(10)20(22)23)15(21,16(17,18)19)12-6-4-3-5-7-12/h3-9,21H,1-2H3
InChIKeyBNUNVCUVAJVMHQ-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.01
Rot. Bonds3

About 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol

1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol (PubChem CID 67170839) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol
PubChem CID67170839
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol
SMILESCc1cc(C(O)(c2ccccc2)C(F)(F)F)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F3NO3/c1-10-8-13(9-11(2)14(10)20(22)23)15(21,16(17,18)19)12-6-4-3-5-7-12/h3-9,21H,1-2H3
InChIKeyBNUNVCUVAJVMHQ-UHFFFAOYSA-N
XLogP4.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.01
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-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol?
The IUPAC name of 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol (CID 67170839) is 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol is Cc1cc(C(O)(c2ccccc2)C(F)(F)F)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol?
The InChIKey is BNUNVCUVAJVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-10-8-13(9-11(2)14(10)20(22)23)15(21,16(17,18)19)12-6-4-3-5-7-12/h3-9,21H,1-2H3.
What are the key properties of 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol?
1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol has a molecular weight of 325.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol is sourced from PubChem (CID 67170839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).