[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

C29H31F4NO4 — CID 51049862

IUPAC[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2cccc(F)c2)CC1
InChIInChI=1S/C27H30FNO2.C2HF3O2/c28-25-13-7-14-26(21-25)31-20-8-17-29-18-15-24(16-19-29)27(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23;3-2(4,5)1(6)7/h1-7,9-14,21,24,30H,8,15-20H2;(H,6,7)
InChIKeyMFGMBLPCNZNZBI-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.88
Rot. Bonds8

About [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 51049862) has the molecular formula C29H31F4NO4 and a molecular weight of 533.56 g/mol. Its IUPAC name is [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID51049862
Molecular FormulaC29H31F4NO4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2cccc(F)c2)CC1
InChIInChI=1S/C27H30FNO2.C2HF3O2/c28-25-13-7-14-26(21-25)31-20-8-17-29-18-15-24(16-19-29)27(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23;3-2(4,5)1(6)7/h1-7,9-14,21,24,30H,8,15-20H2;(H,6,7)
InChIKeyMFGMBLPCNZNZBI-UHFFFAOYSA-N
XLogP5.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 51049862) is [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2cccc(F)c2)CC1.
What is the InChIKey of [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is MFGMBLPCNZNZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2.C2HF3O2/c28-25-13-7-14-26(21-25)31-20-8-17-29-18-15-24(16-19-29)27(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23;3-2(4,5)1(6)7/h1-7,9-14,21,24,30H,8,15-20H2;(H,6,7).
What are the key properties of [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 533.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51049862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).