[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium

C16H19F6NO2P+ — CID 91437570

IUPAC[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium
SMILESC=[P+](C)C(C=O)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC
InChIInChI=1S/C16H19F6NO2P/c1-10(25-9-14(8-24,23-2)26(3)4)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-8,10,23H,3,9H2,1-2,4H3/q+1
InChIKeyKZFIOORCIITORS-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.46
Rot. Bonds7

About [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium

[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium (PubChem CID 91437570) has the molecular formula C16H19F6NO2P+ and a molecular weight of 402.30 g/mol. Its IUPAC name is [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium
PubChem CID91437570
Molecular FormulaC16H19F6NO2P+
Molecular Weight402.30 g/mol
Exact Mass402.11
IUPAC Name[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium
SMILESC=[P+](C)C(C=O)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC
InChIInChI=1S/C16H19F6NO2P/c1-10(25-9-14(8-24,23-2)26(3)4)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-8,10,23H,3,9H2,1-2,4H3/q+1
InChIKeyKZFIOORCIITORS-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
(5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione
CID 59083021
CID 58718519
CID 58718519
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
CID 163325219
N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 131977543
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine
CID 23574721
5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
CID 91115593
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
1-[1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethoxy]butan-2-amine
CID 146212757
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831

Frequently Asked Questions

What is the IUPAC name of [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium?
The IUPAC name of [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium (CID 91437570) is [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium.
What is the SMILES notation for [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium?
The canonical SMILES for [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium is C=[P+](C)C(C=O)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC.
What is the InChIKey of [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium?
The InChIKey is KZFIOORCIITORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO2P/c1-10(25-9-14(8-24,23-2)26(3)4)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-8,10,23H,3,9H2,1-2,4H3/q+1.
What are the key properties of [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium?
[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium has a molecular weight of 402.30 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).