[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid

C16H22FNO3 — CID 174281253

IUPAC[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid
SMILESCC1NC(C)C2CC1C2(CO)c1ccc(F)cc1.O=CO
InChIInChI=1S/C15H20FNO.CH2O2/c1-9-13-7-14(10(2)17-9)15(13,8-18)11-3-5-12(16)6-4-11;2-1-3/h3-6,9-10,13-14,17-18H,7-8H2,1-2H3;1H,(H,2,3)
InChIKeyXZXBQSZGBNKCBP-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.77
Rot. Bonds2

About [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid

[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid (PubChem CID 174281253) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid
PubChem CID174281253
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid
SMILESCC1NC(C)C2CC1C2(CO)c1ccc(F)cc1.O=CO
InChIInChI=1S/C15H20FNO.CH2O2/c1-9-13-7-14(10(2)17-9)15(13,8-18)11-3-5-12(16)6-4-11;2-1-3/h3-6,9-10,13-14,17-18H,7-8H2,1-2H3;1H,(H,2,3)
InChIKeyXZXBQSZGBNKCBP-UHFFFAOYSA-N
XLogP1.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
2-[(10R)-4-(4-fluorophenyl)-10-hydroxy-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetaldehyde
CID 143636519
(1R)-2-ethyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 105461613
2-[(4-fluorophenyl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042665
(1S)-2,2-bis(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 129382428
2-[4-(4-fluorophenyl)-10-hydroxy-10-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636550
2-[4-(4-fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
CID 59337004
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 59336884
2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid
CID 70862269
[2-cyclohexyl-1-(4-fluorophenyl)cyclopropyl]methanol
CID 67084504

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid?
The IUPAC name of [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid (CID 174281253) is [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid.
What is the SMILES notation for [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid?
The canonical SMILES for [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid is CC1NC(C)C2CC1C2(CO)c1ccc(F)cc1.O=CO.
What is the InChIKey of [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid?
The InChIKey is XZXBQSZGBNKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO.CH2O2/c1-9-13-7-14(10(2)17-9)15(13,8-18)11-3-5-12(16)6-4-11;2-1-3/h3-6,9-10,13-14,17-18H,7-8H2,1-2H3;1H,(H,2,3).
What are the key properties of [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid?
[6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid has a molecular weight of 295.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-2,4-dimethyl-3-azabicyclo[3.1.1]heptan-6-yl]methanol;formic acid is sourced from PubChem (CID 174281253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).