2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

C12H14F3NOS — CID 167244697

IUPAC2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(S)C(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NOS/c1-7(8(2)18)11(17)16-10-5-3-4-9(6-10)12(13,14)15/h3-8,18H,1-2H3,(H,16,17)
InChIKeyQDJTXUJZFXPJFF-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.60
Rot. Bonds3

About 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 167244697) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID167244697
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(S)C(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NOS/c1-7(8(2)18)11(17)16-10-5-3-4-9(6-10)12(13,14)15/h3-8,18H,1-2H3,(H,16,17)
InChIKeyQDJTXUJZFXPJFF-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8912594
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8756789
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (CID 167244697) is 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is CC(S)C(C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QDJTXUJZFXPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-7(8(2)18)11(17)16-10-5-3-4-9(6-10)12(13,14)15/h3-8,18H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 277.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 167244697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).