(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride

C14H23Cl2FN2O2 — CID 175654370

IUPAC(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride
SMILESCl.Cl.OCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O
InChIInChI=1S/C14H21FN2O2.2ClH/c15-12-3-1-2-11(8-12)9-17-6-4-13(14(19)10-17)16-5-7-18;;/h1-3,8,13-14,16,18-19H,4-7,9-10H2;2*1H/t13-,14-;;/m1../s1
InChIKeyIIRGVALBPNUEME-KFWOVWKUSA-N
MW341.25 g/mol
LogP1.19
Rot. Bonds5

About (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride

(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride (PubChem CID 175654370) has the molecular formula C14H23Cl2FN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride
PubChem CID175654370
Molecular FormulaC14H23Cl2FN2O2
Molecular Weight341.25 g/mol
Exact Mass340.11
IUPAC Name(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride
SMILESCl.Cl.OCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O
InChIInChI=1S/C14H21FN2O2.2ClH/c15-12-3-1-2-11(8-12)9-17-6-4-13(14(19)10-17)16-5-7-18;;/h1-3,8,13-14,16,18-19H,4-7,9-10H2;2*1H/t13-,14-;;/m1../s1
InChIKeyIIRGVALBPNUEME-KFWOVWKUSA-N
XLogP1.19
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(cyclopropylamino)-1-[(3-fluorophenyl)methyl]piperidin-3-ol
CID 92568648
(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol
CID 46953227
(3R,4R)-4-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-ol;dihydrochloride
CID 175654410
N-ethyl-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 54975188
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
N,3-diethyl-1-[(3-fluorophenyl)methyl]piperidin-4-amine
CID 114507392
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methoxyethylamino)piperidin-3-ol
CID 46960615
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 24904616
1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854996
(3S)-N-benzyl-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 97082368

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride?
The IUPAC name of (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride (CID 175654370) is (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride?
The canonical SMILES for (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride is Cl.Cl.OCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O.
What is the InChIKey of (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride?
The InChIKey is IIRGVALBPNUEME-KFWOVWKUSA-N. The full InChI is InChI=1S/C14H21FN2O2.2ClH/c15-12-3-1-2-11(8-12)9-17-6-4-13(14(19)10-17)16-5-7-18;;/h1-3,8,13-14,16,18-19H,4-7,9-10H2;2*1H/t13-,14-;;/m1../s1.
What are the key properties of (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride?
(3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride has a molecular weight of 341.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-fluorophenyl)methyl]-4-(2-hydroxyethylamino)piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 175654370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).