(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal

C16H22FNO2 — CID 87969682

IUPAC(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal
SMILESC[C@@H](C(O)C=O)N1CCCCC1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-12(16(20)11-19)18-9-3-2-4-15(18)10-13-5-7-14(17)8-6-13/h5-8,11-12,15-16,20H,2-4,9-10H2,1H3/t12-,15?,16?/m0/s1
InChIKeyYQUHBCVPPVDQAV-JQRITLKVSA-N
MW279.36 g/mol
LogP2.17
Rot. Bonds5

About (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal

(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal (PubChem CID 87969682) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal.

Molecular Properties

Compound Name(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal
PubChem CID87969682
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal
SMILESC[C@@H](C(O)C=O)N1CCCCC1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-12(16(20)11-19)18-9-3-2-4-15(18)10-13-5-7-14(17)8-6-13/h5-8,11-12,15-16,20H,2-4,9-10H2,1H3/t12-,15?,16?/m0/s1
InChIKeyYQUHBCVPPVDQAV-JQRITLKVSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal?
The IUPAC name of (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal (CID 87969682) is (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal.
What is the SMILES notation for (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal?
The canonical SMILES for (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal is C[C@@H](C(O)C=O)N1CCCCC1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal?
The InChIKey is YQUHBCVPPVDQAV-JQRITLKVSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(16(20)11-19)18-9-3-2-4-15(18)10-13-5-7-14(17)8-6-13/h5-8,11-12,15-16,20H,2-4,9-10H2,1H3/t12-,15?,16?/m0/s1.
What are the key properties of (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal?
(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal has a molecular weight of 279.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal is sourced from PubChem (CID 87969682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).