(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride

C21H31Cl2FN2O2 — CID 70082267

IUPAC(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride
SMILESCl.Cl.NC(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1.O
InChIInChI=1S/C21H27FN2O.2ClH.H2O/c22-19-9-7-17(8-10-19)21(23)18-11-14-24(15-12-18)13-4-16-25-20-5-2-1-3-6-20;;;/h1-3,5-10,18,21H,4,11-16,23H2;2*1H;1H2
InChIKeyITTVWMDVEXHFOD-UHFFFAOYSA-N
MW433.40 g/mol
LogP4.03
Rot. Bonds7

About (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride

(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride (PubChem CID 70082267) has the molecular formula C21H31Cl2FN2O2 and a molecular weight of 433.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride
PubChem CID70082267
Molecular FormulaC21H31Cl2FN2O2
Molecular Weight433.40 g/mol
Exact Mass432.17
IUPAC Name(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride
SMILESCl.Cl.NC(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1.O
InChIInChI=1S/C21H27FN2O.2ClH.H2O/c22-19-9-7-17(8-10-19)21(23)18-11-14-24(15-12-18)13-4-16-25-20-5-2-1-3-6-20;;;/h1-3,5-10,18,21H,4,11-16,23H2;2*1H;1H2
InChIKeyITTVWMDVEXHFOD-UHFFFAOYSA-N
XLogP4.03
TPSA69.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
CID 10831375
4-[bis(4-fluorophenyl)methyl]-1-(2-naphthalen-2-yloxyethyl)piperidine
CID 14407118
cyclopentane;[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-phenylmethanol
CID 144757762
1-(3-phenoxypropyl)piperazine
CID 2760351

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride?
The IUPAC name of (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride (CID 70082267) is (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride.
What is the SMILES notation for (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride?
The canonical SMILES for (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride is Cl.Cl.NC(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1.O.
What is the InChIKey of (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride?
The InChIKey is ITTVWMDVEXHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O.2ClH.H2O/c22-19-9-7-17(8-10-19)21(23)18-11-14-24(15-12-18)13-4-16-25-20-5-2-1-3-6-20;;;/h1-3,5-10,18,21H,4,11-16,23H2;2*1H;1H2.
What are the key properties of (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride?
(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride has a molecular weight of 433.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride is sourced from PubChem (CID 70082267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).