2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol

C9H7BrF3NO3 — CID 134965090

IUPAC2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c10-7-3-1-6(2-4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2
InChIKeyFEWZNHQLJIDVEB-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol

2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol (PubChem CID 134965090) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol
PubChem CID134965090
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c10-7-3-1-6(2-4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2
InChIKeyFEWZNHQLJIDVEB-UHFFFAOYSA-N
XLogP2.48
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.48
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 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol (CID 134965090) is 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol is O=[N+]([O-])CC(O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol?
The InChIKey is FEWZNHQLJIDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c10-7-3-1-6(2-4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2.
What are the key properties of 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol?
2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol has a molecular weight of 314.06 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol is sourced from PubChem (CID 134965090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).