4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide

C14H18F3NOS — CID 162646033

IUPAC4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide
SMILESCC(C)CC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C14H18F3NOS/c1-9(2)6-12(13(18)19)20-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9,12H,6,8H2,1-2H3,(H2,18,19)
InChIKeySHNXFOVABWDIAH-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.84
Rot. Bonds6

About 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide

4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide (PubChem CID 162646033) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide.

Molecular Properties

Compound Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide
PubChem CID162646033
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide
SMILESCC(C)CC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C14H18F3NOS/c1-9(2)6-12(13(18)19)20-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9,12H,6,8H2,1-2H3,(H2,18,19)
InChIKeySHNXFOVABWDIAH-UHFFFAOYSA-N
XLogP3.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide?
The IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide (CID 162646033) is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide.
What is the SMILES notation for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide?
The canonical SMILES for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide is CC(C)CC(SCc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide?
The InChIKey is SHNXFOVABWDIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-9(2)6-12(13(18)19)20-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9,12H,6,8H2,1-2H3,(H2,18,19).
What are the key properties of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide?
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide has a molecular weight of 305.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide is sourced from PubChem (CID 162646033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).