2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole

C13H10ClF3N2O2 — CID 166440840

IUPAC2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole
SMILESO=[N+]([O-])C[C@](c1ccc(Cl)cc1)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c14-10-5-3-9(4-6-10)12(8-19(20)21,13(15,16)17)11-2-1-7-18-11/h1-7,18H,8H2/t12-/m0/s1
InChIKeyXAJCYRKPZNTZDI-LBPRGKRZSA-N
MW318.68 g/mol
LogP3.79
Rot. Bonds4

About 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole

2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole (PubChem CID 166440840) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole
PubChem CID166440840
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole
SMILESO=[N+]([O-])C[C@](c1ccc(Cl)cc1)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c14-10-5-3-9(4-6-10)12(8-19(20)21,13(15,16)17)11-2-1-7-18-11/h1-7,18H,8H2/t12-/m0/s1
InChIKeyXAJCYRKPZNTZDI-LBPRGKRZSA-N
XLogP3.79
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole?
The IUPAC name of 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole (CID 166440840) is 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole?
The canonical SMILES for 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole is O=[N+]([O-])C[C@](c1ccc(Cl)cc1)(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole?
The InChIKey is XAJCYRKPZNTZDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-10-5-3-9(4-6-10)12(8-19(20)21,13(15,16)17)11-2-1-7-18-11/h1-7,18H,8H2/t12-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole?
2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole has a molecular weight of 318.68 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl]-1H-pyrrole is sourced from PubChem (CID 166440840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).