[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol

C16H22FNO3S — CID 72918611

IUPAC[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C16H22FNO3S/c1-2-8-16(13-19)9-5-10-18(12-16)22(20,21)11-14-6-3-4-7-15(14)17/h2-4,6-7,19H,1,5,8-13H2
InChIKeyGOJYAGZWTFRHBE-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.31
Rot. Bonds6

About [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol

[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 72918611) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID72918611
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C16H22FNO3S/c1-2-8-16(13-19)9-5-10-18(12-16)22(20,21)11-14-6-3-4-7-15(14)17/h2-4,6-7,19H,1,5,8-13H2
InChIKeyGOJYAGZWTFRHBE-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

{3-(2-Fluorobenzyl)-1-[3-(methylthio)propyl]piperidin-3-yl}methanol
CID 23723791
[1-Propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 44522123
{3-(4-Fluorobenzyl)-1-[3-(methylthio)propyl]-3-piperidinyl}methanol
CID 23723821
(1-(4-Fluorophenylsulfonyl)piperidin-3-yl)methanol
CID 3245709
1-((4-Fluorobenzyl)sulfonyl)-4-(methoxymethyl)piperidine
CID 71782918
{3-Allyl-1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}methanol
CID 72849284
4-Fluorobenzyl [4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]dec-8-yl] sulfone
CID 91922107
{3-Allyl-1-[2-(phenylsulfonyl)ethyl]piperidin-3-yl}methanol
CID 70752283
(1-Tosylpiperidin-3-yl)methanol
CID 3318640
(4-(3-fluorobenzyl)-1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)methanol
CID 25367608
[4-(3-Fluorobenzyl)-1-(methylsulfonyl)-4-piperidinyl]methanol
CID 28099939
[1-Benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 29253543

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol (CID 72918611) is [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol is C=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2F)C1.
What is the InChIKey of [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is GOJYAGZWTFRHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-2-8-16(13-19)9-5-10-18(12-16)22(20,21)11-14-6-3-4-7-15(14)17/h2-4,6-7,19H,1,5,8-13H2.
What are the key properties of [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol?
[1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 327.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 72918611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).