2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

C11H12F3NOS — CID 107028778

IUPAC2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(S)C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-7(17)10(16)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,17H,6H2,1H3,(H,15,16)
InChIKeyBURRBAWZSQKHLR-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.64
Rot. Bonds3

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

2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 107028778) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID107028778
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(S)C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-7(17)10(16)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,17H,6H2,1H3,(H,15,16)
InChIKeyBURRBAWZSQKHLR-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.64
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

2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
(2S)-2-amino-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62879432
1-(2-hydroxypropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 117235456
2-propan-2-yloxy-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 112686778
3-amino-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 106112788
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
5-amino-4-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 82010760
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
4-(propan-2-ylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 62879951
3-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-ol
CID 113352552
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
2-(3-bromophenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 45147934

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 107028778) is 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is CC(S)C(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is BURRBAWZSQKHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-7(17)10(16)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,17H,6H2,1H3,(H,15,16).
What are the key properties of 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 263.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 107028778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).