[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol

C17H25ClFNO2 — CID 97115465

IUPAC[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H25ClFNO2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-14-4-5-15(19)10-16(14)18/h4-5,10,21H,2-3,6-9,11-13H2,1H3/t17-/m0/s1
InChIKeyXCZFIXZQBYPJIS-KRWDZBQOSA-N
MW329.84 g/mol
LogP3.48
Rot. Bonds7

About [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol

[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol (PubChem CID 97115465) has the molecular formula C17H25ClFNO2 and a molecular weight of 329.84 g/mol. Its IUPAC name is [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
PubChem CID97115465
Molecular FormulaC17H25ClFNO2
Molecular Weight329.84 g/mol
Exact Mass329.16
IUPAC Name[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H25ClFNO2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-14-4-5-15(19)10-16(14)18/h4-5,10,21H,2-3,6-9,11-13H2,1H3/t17-/m0/s1
InChIKeyXCZFIXZQBYPJIS-KRWDZBQOSA-N
XLogP3.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.84
LogP ≤ 53.48
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

[1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863231
[(3R)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97119620
[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97119619
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97124457
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526
[(3R)-3-(3-methoxypropyl)-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
CID 97150707
[3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methanol
CID 72912581
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
[1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72888469
[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
CID 97146559

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol (CID 97115465) is [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol is COCCC[C@@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The InChIKey is XCZFIXZQBYPJIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25ClFNO2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-14-4-5-15(19)10-16(14)18/h4-5,10,21H,2-3,6-9,11-13H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol has a molecular weight of 329.84 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).