2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide

C14H18F3NOS — CID 162650825

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide
SMILESCCCCC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C14H18F3NOS/c1-2-3-7-12(13(18)19)20-9-10-5-4-6-11(8-10)14(15,16)17/h4-6,8,12H,2-3,7,9H2,1H3,(H2,18,19)
InChIKeyIBWHPFHELRUWNO-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.98
Rot. Bonds7

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide (PubChem CID 162650825) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide
PubChem CID162650825
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide
SMILESCCCCC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C14H18F3NOS/c1-2-3-7-12(13(18)19)20-9-10-5-4-6-11(8-10)14(15,16)17/h4-6,8,12H,2-3,7,9H2,1H3,(H2,18,19)
InChIKeyIBWHPFHELRUWNO-UHFFFAOYSA-N
XLogP3.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide (CID 162650825) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide is CCCCC(SCc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide?
The InChIKey is IBWHPFHELRUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-2-3-7-12(13(18)19)20-9-10-5-4-6-11(8-10)14(15,16)17/h4-6,8,12H,2-3,7,9H2,1H3,(H2,18,19).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide has a molecular weight of 305.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]hexanamide is sourced from PubChem (CID 162650825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).