ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane

C25H44F3NO2 — CID 143472294

IUPACethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane
SMILESCC.CCCCCC(C)C(C)C(F)(F)F.COc1cccc(CO[C@H]2CCCN2C)c1
InChIInChI=1S/C13H19NO2.C10H19F3.C2H6/c1-14-8-4-7-13(14)16-10-11-5-3-6-12(9-11)15-2;1-4-5-6-7-8(2)9(3)10(11,12)13;1-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3;8-9H,4-7H2,1-3H3;1-2H3/t13-;;/m0../s1
InChIKeyQVIWPAXBKQXFNS-GXKRWWSZSA-N
MW447.63 g/mol
LogP7.69
Rot. Bonds9

About ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane

ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane (PubChem CID 143472294) has the molecular formula C25H44F3NO2 and a molecular weight of 447.63 g/mol. Its IUPAC name is ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane.

Molecular Properties

Compound Nameethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane
PubChem CID143472294
Molecular FormulaC25H44F3NO2
Molecular Weight447.63 g/mol
Exact Mass447.33
IUPAC Nameethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane
SMILESCC.CCCCCC(C)C(C)C(F)(F)F.COc1cccc(CO[C@H]2CCCN2C)c1
InChIInChI=1S/C13H19NO2.C10H19F3.C2H6/c1-14-8-4-7-13(14)16-10-11-5-3-6-12(9-11)15-2;1-4-5-6-7-8(2)9(3)10(11,12)13;1-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3;8-9H,4-7H2,1-3H3;1-2H3/t13-;;/m0../s1
InChIKeyQVIWPAXBKQXFNS-GXKRWWSZSA-N
XLogP7.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S)-2-[(4-methoxyphenyl)methoxy]-1-methylpyrrolidine
CID 143473469
1-methoxy-3-[[(1R)-2-propan-2-ylcyclopentyl]oxymethyl]benzene
CID 59459056
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
2-[(3-methoxyphenyl)methoxy]cyclohexan-1-amine
CID 55036871
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
2-[(3-methoxyphenyl)methoxy]cycloheptan-1-amine
CID 62110928
(2R)-1-[(3-methoxyphenyl)methoxy]-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 100835770
(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine
CID 101001528
cyclopentyl-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46028918
2-[(3-methoxyphenyl)methoxy]dodecanoic acid
CID 67004671
N-ethyl-2-(3-methoxyphenyl)-1-(1-methylpiperidin-2-yl)ethanamine
CID 70565355
1-methoxy-3-nonadecylbenzene
CID 154507578

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane?
The IUPAC name of ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane (CID 143472294) is ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane.
What is the SMILES notation for ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane?
The canonical SMILES for ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane is CC.CCCCCC(C)C(C)C(F)(F)F.COc1cccc(CO[C@H]2CCCN2C)c1.
What is the InChIKey of ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane?
The InChIKey is QVIWPAXBKQXFNS-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H19NO2.C10H19F3.C2H6/c1-14-8-4-7-13(14)16-10-11-5-3-6-12(9-11)15-2;1-4-5-6-7-8(2)9(3)10(11,12)13;1-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3;8-9H,4-7H2,1-3H3;1-2H3/t13-;;/m0../s1.
What are the key properties of ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane?
ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane has a molecular weight of 447.63 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-[(3-methoxyphenyl)methoxy]-1-methylpyrrolidine;1,1,1-trifluoro-2,3-dimethyloctane is sourced from PubChem (CID 143472294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).