(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol

C20H21FN2O2 — CID 94380549

IUPAC(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESO[C@H](CN1CCC(c2nc3ccccc3o2)CC1)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O2/c21-16-5-3-4-15(12-16)18(24)13-23-10-8-14(9-11-23)20-22-17-6-1-2-7-19(17)25-20/h1-7,12,14,18,24H,8-11,13H2/t18-/m1/s1
InChIKeyNJNMQNCQXYKNPL-GOSISDBHSA-N
MW340.40 g/mol
LogP3.88
Rot. Bonds4

About (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol

(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 94380549) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID94380549
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESO[C@H](CN1CCC(c2nc3ccccc3o2)CC1)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O2/c21-16-5-3-4-15(12-16)18(24)13-23-10-8-14(9-11-23)20-22-17-6-1-2-7-19(17)25-20/h1-7,12,14,18,24H,8-11,13H2/t18-/m1/s1
InChIKeyNJNMQNCQXYKNPL-GOSISDBHSA-N
XLogP3.88
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol 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 (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol (CID 94380549) is (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol is O[C@H](CN1CCC(c2nc3ccccc3o2)CC1)c1cccc(F)c1.
What is the InChIKey of (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is NJNMQNCQXYKNPL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-16-5-3-4-15(12-16)18(24)13-23-10-8-14(9-11-23)20-22-17-6-1-2-7-19(17)25-20/h1-7,12,14,18,24H,8-11,13H2/t18-/m1/s1.
What are the key properties of (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol?
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 340.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 94380549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).