(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane

C19H21ClF3NO5 — CID 66932882

IUPAC(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc(Cl)c(C(F)(F)F)c1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17ClF3NO.C4H4O4/c1-20-9-2-3-10(20)7-12(6-9)21-11-4-5-14(16)13(8-11)15(17,18)19;5-3(6)1-2-4(7)8/h4-5,8-10,12H,2-3,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIQIQTWAZOZVOET-WLHGVMLRSA-N
MW435.83 g/mol
LogP4.07
Rot. Bonds4

About (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 66932882) has the molecular formula C19H21ClF3NO5 and a molecular weight of 435.83 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID66932882
Molecular FormulaC19H21ClF3NO5
Molecular Weight435.83 g/mol
Exact Mass435.11
IUPAC Name(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc(Cl)c(C(F)(F)F)c1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17ClF3NO.C4H4O4/c1-20-9-2-3-10(20)7-12(6-9)21-11-4-5-14(16)13(8-11)15(17,18)19;5-3(6)1-2-4(7)8/h4-5,8-10,12H,2-3,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIQIQTWAZOZVOET-WLHGVMLRSA-N
XLogP4.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 11616396
(1S,5R)-3-(4-chloro-3-fluorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 68861426
(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane
CID 67329080
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 66908959
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 67153023
(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932832
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
CID 171377510
3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66840236
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
CID 117095179
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 66932882) is (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(Oc1ccc(Cl)c(C(F)(F)F)c1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IQIQTWAZOZVOET-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H17ClF3NO.C4H4O4/c1-20-9-2-3-10(20)7-12(6-9)21-11-4-5-14(16)13(8-11)15(17,18)19;5-3(6)1-2-4(7)8/h4-5,8-10,12H,2-3,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 435.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66932882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).