[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium

C23H28ClFNO+ — CID 8637590

IUPAC[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClFNO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)18-2-4-21(25)20(24)9-18/h2-5,9,14-17,26H,6-8,10-13H2,1H3/p+1/t14-,15?,16?,17?,23?/m1/s1
InChIKeyYYTSEPRTIHIGEU-KWJFTMPMSA-O
MW388.93 g/mol
LogP5.41
Rot. Bonds5

About [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium

[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium (PubChem CID 8637590) has the molecular formula C23H28ClFNO+ and a molecular weight of 388.93 g/mol. Its IUPAC name is [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
PubChem CID8637590
Molecular FormulaC23H28ClFNO+
Molecular Weight388.93 g/mol
Exact Mass388.18
IUPAC Name[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClFNO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)18-2-4-21(25)20(24)9-18/h2-5,9,14-17,26H,6-8,10-13H2,1H3/p+1/t14-,15?,16?,17?,23?/m1/s1
InChIKeyYYTSEPRTIHIGEU-KWJFTMPMSA-O
XLogP5.41
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
CID 8622776
[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium
CID 8636432
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxypropyl]azanium
CID 7425278
[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 8621699
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
CID 7425272
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium
CID 7425291
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine
CID 8636426
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 8637736
(3R,7R)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211426

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium (CID 8637590) is [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium is C[C@@H]([NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
The InChIKey is YYTSEPRTIHIGEU-KWJFTMPMSA-O. The full InChI is InChI=1S/C23H27ClFNO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)18-2-4-21(25)20(24)9-18/h2-5,9,14-17,26H,6-8,10-13H2,1H3/p+1/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium?
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium has a molecular weight of 388.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8637590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).