[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

C17H18F3N2+ — CID 91935932

IUPAC[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILES[NH3+][C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-9-16(20)15(19)8-13(14)12-6-7-22(10-17(12)21)11-4-2-1-3-5-11/h1-5,8-9,12,17H,6-7,10,21H2/p+1/t12-,17+/m1/s1
InChIKeyQRKBNWRTCCHLLG-PXAZEXFGSA-O
MW307.34 g/mol
LogP2.71
Rot. Bonds2

About [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (PubChem CID 91935932) has the molecular formula C17H18F3N2+ and a molecular weight of 307.34 g/mol. Its IUPAC name is [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
PubChem CID91935932
Molecular FormulaC17H18F3N2+
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILES[NH3+][C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-9-16(20)15(19)8-13(14)12-6-7-22(10-17(12)21)11-4-2-1-3-5-11/h1-5,8-9,12,17H,6-7,10,21H2/p+1/t12-,17+/m1/s1
InChIKeyQRKBNWRTCCHLLG-PXAZEXFGSA-O
XLogP2.71
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The IUPAC name of [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (CID 91935932) is [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.
What is the SMILES notation for [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The canonical SMILES for [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is [NH3+][C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The InChIKey is QRKBNWRTCCHLLG-PXAZEXFGSA-O. The full InChI is InChI=1S/C17H17F3N2/c18-14-9-16(20)15(19)8-13(14)12-6-7-22(10-17(12)21)11-4-2-1-3-5-11/h1-5,8-9,12,17H,6-7,10,21H2/p+1/t12-,17+/m1/s1.
What are the key properties of [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium has a molecular weight of 307.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is sourced from PubChem (CID 91935932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).