(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide

C16H20F3NOS — CID 134087838

IUPAC(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide
SMILESCC(C)(C)CNC(=O)/C=C\SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NOS/c1-15(2,3)11-20-14(21)7-8-22-10-12-5-4-6-13(9-12)16(17,18)19/h4-9H,10-11H2,1-3H3,(H,20,21)/b8-7-
InChIKeyZOIRMMNSGBLHGD-FPLPWBNLSA-N
MW331.40 g/mol
LogP4.61
Rot. Bonds5

About (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide

(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide (PubChem CID 134087838) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide
PubChem CID134087838
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide
SMILESCC(C)(C)CNC(=O)/C=C\SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NOS/c1-15(2,3)11-20-14(21)7-8-22-10-12-5-4-6-13(9-12)16(17,18)19/h4-9H,10-11H2,1-3H3,(H,20,21)/b8-7-
InChIKeyZOIRMMNSGBLHGD-FPLPWBNLSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
CID 22613247
(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 26241538
(2E,4E)-N-(2-methylpropyl)-8-[3-(trifluoromethyl)phenyl]octa-2,4-dienamide
CID 88635399
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
CID 176930568
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide?
The IUPAC name of (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide (CID 134087838) is (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide is CC(C)(C)CNC(=O)/C=C\SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide?
The InChIKey is ZOIRMMNSGBLHGD-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-15(2,3)11-20-14(21)7-8-22-10-12-5-4-6-13(9-12)16(17,18)19/h4-9H,10-11H2,1-3H3,(H,20,21)/b8-7-.
What are the key properties of (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide?
(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide has a molecular weight of 331.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 134087838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).