[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate

C19H21F6NO5 — CID 91748294

IUPAC[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESC=CCOc1ccc(OCC(CN(C(=O)C(F)(F)F)C(C)C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO5/c1-4-9-29-13-5-7-14(8-6-13)30-11-15(31-17(28)19(23,24)25)10-26(12(2)3)16(27)18(20,21)22/h4-8,12,15H,1,9-11H2,2-3H3
InChIKeyYRNQUNDGDDKMQD-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.90
Rot. Bonds10

About [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate

[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 91748294) has the molecular formula C19H21F6NO5 and a molecular weight of 457.37 g/mol. Its IUPAC name is [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID91748294
Molecular FormulaC19H21F6NO5
Molecular Weight457.37 g/mol
Exact Mass457.13
IUPAC Name[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESC=CCOc1ccc(OCC(CN(C(=O)C(F)(F)F)C(C)C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO5/c1-4-9-29-13-5-7-14(8-6-13)30-11-15(31-17(28)19(23,24)25)10-26(12(2)3)16(27)18(20,21)22/h4-8,12,15H,1,9-11H2,2-3H3
InChIKeyYRNQUNDGDDKMQD-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
CID 54266870
[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
CID 118443193
2,2,2-trifluoro-N-methyl-N-(3-prop-2-enoxyphenyl)acetamide
CID 91684287
4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
CID 23511923
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
1-fluorosulfonyloxy-4-prop-2-enoxybenzene
CID 168819364
(1R)-2,2,2-trifluoro-1-(4-prop-2-enoxyphenyl)ethanol
CID 71494810
[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 162405292
2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
CID 112501590
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-(5-methylhex-1-en-3-yl)acetamide
CID 77146558

Frequently Asked Questions

What is the IUPAC name of [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate (CID 91748294) is [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate is C=CCOc1ccc(OCC(CN(C(=O)C(F)(F)F)C(C)C)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YRNQUNDGDDKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO5/c1-4-9-29-13-5-7-14(8-6-13)30-11-15(31-17(28)19(23,24)25)10-26(12(2)3)16(27)18(20,21)22/h4-8,12,15H,1,9-11H2,2-3H3.
What are the key properties of [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
[1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 457.37 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-(4-prop-2-enoxyphenoxy)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91748294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).