(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one

C19H18F3NO2S — CID 170395673

IUPAC(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C/N(C)C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-23(2)12-17(18(24)13-4-10-16(26-3)11-5-13)25-15-8-6-14(7-9-15)19(20,21)22/h4-12H,1-3H3/b17-12-
InChIKeyIWVJNCHHHJBMSF-ATVHPVEESA-N
MW381.42 g/mol
LogP5.09
Rot. Bonds6

About (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one

(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (PubChem CID 170395673) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
PubChem CID170395673
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C/N(C)C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-23(2)12-17(18(24)13-4-10-16(26-3)11-5-13)25-15-8-6-14(7-9-15)19(20,21)22/h4-12H,1-3H3/b17-12-
InChIKeyIWVJNCHHHJBMSF-ATVHPVEESA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (CID 170395673) is (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one is CSc1ccc(C(=O)/C(=C/N(C)C)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The InChIKey is IWVJNCHHHJBMSF-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-23(2)12-17(18(24)13-4-10-16(26-3)11-5-13)25-15-8-6-14(7-9-15)19(20,21)22/h4-12H,1-3H3/b17-12-.
What are the key properties of (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one has a molecular weight of 381.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one is sourced from PubChem (CID 170395673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).