2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium

C24H33FNO+ — CID 7098347

IUPAC2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H32FNO/c1-4-23(3)18-24(14-16-27-23,21-9-5-19(2)6-10-21)13-15-26-17-20-7-11-22(25)12-8-20/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m1/s1
InChIKeyRIFBHJUQIDTORA-RPWUZVMVSA-O
MW370.53 g/mol
LogP4.50
Rot. Bonds7

About 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium

2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 7098347) has the molecular formula C24H33FNO+ and a molecular weight of 370.53 g/mol. Its IUPAC name is 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
PubChem CID7098347
Molecular FormulaC24H33FNO+
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H32FNO/c1-4-23(3)18-24(14-16-27-23,21-9-5-19(2)6-10-21)13-15-26-17-20-7-11-22(25)12-8-20/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m1/s1
InChIKeyRIFBHJUQIDTORA-RPWUZVMVSA-O
XLogP4.50
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7375796
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
CID 5345976
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
2-[2-[(2R,4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 2176471
2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 1239413

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (CID 7098347) is 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(C)cc2)CCO1.
What is the InChIKey of 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is RIFBHJUQIDTORA-RPWUZVMVSA-O. The full InChI is InChI=1S/C24H32FNO/c1-4-23(3)18-24(14-16-27-23,21-9-5-19(2)6-10-21)13-15-26-17-20-7-11-22(25)12-8-20/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m1/s1.
What are the key properties of 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 370.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 7098347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).