3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H18F3NOS — CID 57244358

IUPAC3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)C=C(C1CC1)N(C)C
InChIInChI=1S/C16H18F3NOS/c1-20(2)13(10-4-5-10)9-14(21)12-7-6-11(16(17,18)19)8-15(12)22-3/h6-10H,4-5H2,1-3H3
InChIKeyUHUFESXKEDCYCF-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.47
Rot. Bonds5

About 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one

3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 57244358) has the molecular formula C16H18F3NOS and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID57244358
Molecular FormulaC16H18F3NOS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)C=C(C1CC1)N(C)C
InChIInChI=1S/C16H18F3NOS/c1-20(2)13(10-4-5-10)9-14(21)12-7-6-11(16(17,18)19)8-15(12)22-3/h6-10H,4-5H2,1-3H3
InChIKeyUHUFESXKEDCYCF-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-2-(N,N-dimethylaminomethylene)-1-[2-(1-methylpropylsulphenyl)-4-trifluoromethylphenyl]propan-1,3-dione
CID 54541976
3-Cyclopropyl-3-(diethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57168834
3-Cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67601222
1-Cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042
(Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 67651757
3-Cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 67651758
(Z)-3-cyclopropyl-3-(diethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67685128
(3-Cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone
CID 173297256
3-Amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175131887
2-Cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
CID 175285793
(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 10992662
3-[(Dimethylamino)methyl]-7-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
CID 20448218

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 57244358) is 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one is CSc1cc(C(F)(F)F)ccc1C(=O)C=C(C1CC1)N(C)C.
What is the InChIKey of 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UHUFESXKEDCYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NOS/c1-20(2)13(10-4-5-10)9-14(21)12-7-6-11(16(17,18)19)8-15(12)22-3/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 329.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57244358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).