[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol

C16H16F3NO2 — CID 110006461

IUPAC[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)11-22-15-7-5-14(6-8-15)20-9-12-1-3-13(10-21)4-2-12/h1-8,20-21H,9-11H2
InChIKeySPKAIQBIVMCCLV-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.73
Rot. Bonds6

About [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol

[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol (PubChem CID 110006461) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol
PubChem CID110006461
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)11-22-15-7-5-14(6-8-15)20-9-12-1-3-13(10-21)4-2-12/h1-8,20-21H,9-11H2
InChIKeySPKAIQBIVMCCLV-UHFFFAOYSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol?
The IUPAC name of [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol (CID 110006461) is [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol is OCc1ccc(CNc2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol?
The InChIKey is SPKAIQBIVMCCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c17-16(18,19)11-22-15-7-5-14(6-8-15)20-9-12-1-3-13(10-21)4-2-12/h1-8,20-21H,9-11H2.
What are the key properties of [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol?
[4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol has a molecular weight of 311.30 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol is sourced from PubChem (CID 110006461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).