4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium

C24H29ClF3N2O2+ — CID 157443539

IUPAC4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium
SMILESCC1COCC(C)C1Cl.[NH3+]Cc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2O.C7H13ClO/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(23)22-15-7-4-13(11-21)5-8-15;1-5-3-9-4-6(2)7(5)8/h1-10H,11,21H2,(H,22,23);5-7H,3-4H2,1-2H3/p+1
InChIKeyBRYNJQAAUXBJPG-UHFFFAOYSA-O
MW469.96 g/mol
LogP5.00
Rot. Bonds4

About 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium

4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium (PubChem CID 157443539) has the molecular formula C24H29ClF3N2O2+ and a molecular weight of 469.96 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium.

Molecular Properties

Compound Name4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium
PubChem CID157443539
Molecular FormulaC24H29ClF3N2O2+
Molecular Weight469.96 g/mol
Exact Mass469.19
IUPAC Name4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium
SMILESCC1COCC(C)C1Cl.[NH3+]Cc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2O.C7H13ClO/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(23)22-15-7-4-13(11-21)5-8-15;1-5-3-9-4-6(2)7(5)8/h1-10H,11,21H2,(H,22,23);5-7H,3-4H2,1-2H3/p+1
InChIKeyBRYNJQAAUXBJPG-UHFFFAOYSA-O
XLogP5.00
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane
CID 171932298
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
(E)-3-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684281
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium?
The IUPAC name of 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium (CID 157443539) is 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium.
What is the SMILES notation for 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium?
The canonical SMILES for 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium is CC1COCC(C)C1Cl.[NH3+]Cc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium?
The InChIKey is BRYNJQAAUXBJPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15F3N2O.C7H13ClO/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(23)22-15-7-4-13(11-21)5-8-15;1-5-3-9-4-6(2)7(5)8/h1-10H,11,21H2,(H,22,23);5-7H,3-4H2,1-2H3/p+1.
What are the key properties of 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium?
4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium has a molecular weight of 469.96 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyloxane;[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]methylazanium is sourced from PubChem (CID 157443539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).