N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide

C12H14F3NOS — CID 154491929

IUPACN-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCSCC(NC(C)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3NOS/c1-8(17)16-11(7-18-2)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyGMICWLSSEWASOJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.25
Rot. Bonds4

About N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide

N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 154491929) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID154491929
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC NameN-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCSCC(NC(C)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3NOS/c1-8(17)16-11(7-18-2)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyGMICWLSSEWASOJ-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
2-ethylsulfanyl-N-methyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 65128452
[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646824
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646243
3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167924267
N-ethyl-2-ethylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 65128216
N-[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 138053674
N-[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]-3-methyloxetane-3-carboxamide
CID 138024701
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030

Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide (CID 154491929) is N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide is CSCC(NC(C)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is GMICWLSSEWASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-8(17)16-11(7-18-2)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,7H2,1-2H3,(H,16,17).
What are the key properties of N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 277.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 154491929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).