2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal

C18H27FN2O2 — CID 87599624

IUPAC2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal
SMILESCC(CN1CCC(O)(c2ccc(F)cc2)C(C)(C)C1)C(N)C=O
InChIInChI=1S/C18H27FN2O2/c1-13(16(20)11-22)10-21-9-8-18(23,17(2,3)12-21)14-4-6-15(19)7-5-14/h4-7,11,13,16,23H,8-10,12,20H2,1-3H3
InChIKeyKHWHNBCSWNPSRI-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.91
Rot. Bonds5

About 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal

2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal (PubChem CID 87599624) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal.

Molecular Properties

Compound Name2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal
PubChem CID87599624
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal
SMILESCC(CN1CCC(O)(c2ccc(F)cc2)C(C)(C)C1)C(N)C=O
InChIInChI=1S/C18H27FN2O2/c1-13(16(20)11-22)10-21-9-8-18(23,17(2,3)12-21)14-4-6-15(19)7-5-14/h4-7,11,13,16,23H,8-10,12,20H2,1-3H3
InChIKeyKHWHNBCSWNPSRI-UHFFFAOYSA-N
XLogP1.91
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal?
The IUPAC name of 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal (CID 87599624) is 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal.
What is the SMILES notation for 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal?
The canonical SMILES for 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal is CC(CN1CCC(O)(c2ccc(F)cc2)C(C)(C)C1)C(N)C=O.
What is the InChIKey of 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal?
The InChIKey is KHWHNBCSWNPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-13(16(20)11-22)10-21-9-8-18(23,17(2,3)12-21)14-4-6-15(19)7-5-14/h4-7,11,13,16,23H,8-10,12,20H2,1-3H3.
What are the key properties of 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal?
2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal has a molecular weight of 322.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal is sourced from PubChem (CID 87599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).