2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde

C22H26FNO3 — CID 59915472

IUPAC2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
SMILESCOc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1C=O
InChIInChI=1S/C22H26FNO3/c1-27-21-4-2-3-19(20(21)15-25)22(26)17-10-13-24(14-11-17)12-9-16-5-7-18(23)8-6-16/h2-8,15,17,22,26H,9-14H2,1H3
InChIKeyNRHMNANFWSOBJF-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.63
Rot. Bonds7

About 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde

2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde (PubChem CID 59915472) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
PubChem CID59915472
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
SMILESCOc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1C=O
InChIInChI=1S/C22H26FNO3/c1-27-21-4-2-3-19(20(21)15-25)22(26)17-10-13-24(14-11-17)12-9-16-5-7-18(23)8-6-16/h2-8,15,17,22,26H,9-14H2,1H3
InChIKeyNRHMNANFWSOBJF-UHFFFAOYSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethyl]-6-hydroxybenzaldehyde
CID 59915467
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
(2,3-dimethoxyphenyl)-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 18786048
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
CID 44582677
1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)sulfanylpiperidine;hydrochloride
CID 141037033
1-(2-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741873
(4-methoxyphenyl)-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanol
CID 54146924
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11534868
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-4-methoxy-2,3-dihydroindole
CID 22038366
2-[(1-fluoropiperidin-4-yl)-hydroxymethyl]-6-methoxyphenol
CID 147693467

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde (CID 59915472) is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde is COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1C=O.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde?
The InChIKey is NRHMNANFWSOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-27-21-4-2-3-19(20(21)15-25)22(26)17-10-13-24(14-11-17)12-9-16-5-7-18(23)8-6-16/h2-8,15,17,22,26H,9-14H2,1H3.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde?
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde has a molecular weight of 371.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde is sourced from PubChem (CID 59915472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).