2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol

C18H21FN2O — CID 45249781

IUPAC2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(Nc2cccc(F)c2)C1
InChIInChI=1S/C18H21FN2O/c19-15-6-3-7-16(11-15)20-17-8-4-10-21(13-17)12-14-5-1-2-9-18(14)22/h1-3,5-7,9,11,17,20,22H,4,8,10,12-13H2
InChIKeyPGLFJMMAGOSMBA-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.61
Rot. Bonds4

About 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol

2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol (PubChem CID 45249781) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol
PubChem CID45249781
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(Nc2cccc(F)c2)C1
InChIInChI=1S/C18H21FN2O/c19-15-6-3-7-16(11-15)20-17-8-4-10-21(13-17)12-14-5-1-2-9-18(14)22/h1-3,5-7,9,11,17,20,22H,4,8,10,12-13H2
InChIKeyPGLFJMMAGOSMBA-UHFFFAOYSA-N
XLogP3.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol (CID 45249781) is 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCCC(Nc2cccc(F)c2)C1.
What is the InChIKey of 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol?
The InChIKey is PGLFJMMAGOSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O/c19-15-6-3-7-16(11-15)20-17-8-4-10-21(13-17)12-14-5-1-2-9-18(14)22/h1-3,5-7,9,11,17,20,22H,4,8,10,12-13H2.
What are the key properties of 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol?
2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol has a molecular weight of 300.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluoroanilino)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45249781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).