(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol

C17H25ClFNO — CID 58246964

IUPAC(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol
SMILESCCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCNC1
InChIInChI=1S/C17H25ClFNO/c1-2-3-4-10-17(21,13-7-6-11-20-12-13)14-8-5-9-15(18)16(14)19/h5,8-9,13,20-21H,2-4,6-7,10-12H2,1H3/t13-,17+/m1/s1
InChIKeyPMYJWTGMRURAKU-DYVFJYSZSA-N
MW313.84 g/mol
LogP4.25
Rot. Bonds6

About (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol

(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol (PubChem CID 58246964) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol
PubChem CID58246964
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC Name(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol
SMILESCCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCNC1
InChIInChI=1S/C17H25ClFNO/c1-2-3-4-10-17(21,13-7-6-11-20-12-13)14-8-5-9-15(18)16(14)19/h5,8-9,13,20-21H,2-4,6-7,10-12H2,1H3/t13-,17+/m1/s1
InChIKeyPMYJWTGMRURAKU-DYVFJYSZSA-N
XLogP4.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-4-hydroxypiperidine
CID 38282
4-(4-Chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 89107
1-[2-(3-Chlorophenyl)phenyl]-3-piperidin-4-ylpropan-1-ol
CID 46890906
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)butyl]piperidin-4-ol
CID 57403525
4-[1-(3-Chloro-4-fluorophenyl)-2-methoxyethyl]piperidine;hydrochloride
CID 73347528
4-(4-Chlorophenyl)-1-[3-(4-fluorophenyl)propyl]piperidin-4-ol
CID 91379597
4-(4-chlorophenyl)-1-[(Z)-4-(4-fluorophenyl)but-3-enyl]piperidin-4-ol
CID 155514868
4-(4-chlorophenyl)-1-[2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]ethyl]piperidin-4-ol
CID 155535761
4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)but-3-enyl]piperidin-4-ol
CID 155536713
4-(4-Chlorophenyl)-1-[5-(4-fluorophenyl)pentyl]piperidin-4-ol
CID 155541844
4-(4-chlorophenyl)-1-[2-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]ethyl]piperidin-4-ol
CID 155548481
4-(4-Fluorophenyl)piperidin-4-ol
CID 77497

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol?
The IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol (CID 58246964) is (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol.
What is the SMILES notation for (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol?
The canonical SMILES for (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol is CCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCNC1.
What is the InChIKey of (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol?
The InChIKey is PMYJWTGMRURAKU-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-2-3-4-10-17(21,13-7-6-11-20-12-13)14-8-5-9-15(18)16(14)19/h5,8-9,13,20-21H,2-4,6-7,10-12H2,1H3/t13-,17+/m1/s1.
What are the key properties of (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol?
(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol has a molecular weight of 313.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-piperidin-3-yl]hexan-1-ol is sourced from PubChem (CID 58246964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).