[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol

C12H13F3N2O3 — CID 168862371

IUPAC[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)c(N2CCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-3-4-16(6-9)11-5-10(17(19)20)2-1-8(11)7-18/h1-2,5,9,18H,3-4,6-7H2
InChIKeyVIVSBMBVUQNLEG-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.48
Rot. Bonds3

About [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol

[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol (PubChem CID 168862371) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol
PubChem CID168862371
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)c(N2CCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-3-4-16(6-9)11-5-10(17(19)20)2-1-8(11)7-18/h1-2,5,9,18H,3-4,6-7H2
InChIKeyVIVSBMBVUQNLEG-UHFFFAOYSA-N
XLogP2.48
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol (CID 168862371) is [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol is O=[N+]([O-])c1ccc(CO)c(N2CCC(C(F)(F)F)C2)c1.
What is the InChIKey of [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is VIVSBMBVUQNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)9-3-4-16(6-9)11-5-10(17(19)20)2-1-8(11)7-18/h1-2,5,9,18H,3-4,6-7H2.
What are the key properties of [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol?
[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 290.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 168862371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).