2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C13H14F3NOS — CID 107020407

IUPAC2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)9-1-3-10(4-2-9)17-11(18)7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H,17,18)
InChIKeyPJFYLXDIKNJSRK-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.74
Rot. Bonds4

About 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 107020407) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID107020407
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)9-1-3-10(4-2-9)17-11(18)7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H,17,18)
InChIKeyPJFYLXDIKNJSRK-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.74
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-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031876
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
1-amino-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 65466760
2-(oxetan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84575366
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849
2-[1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]acetate
CID 7221567
2-thiophen-3-yl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7962160
2-amino-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]acetamide
CID 60848088
N-(4-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534873

Frequently Asked Questions

What is the IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 107020407) is 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CC1(CS)CC1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PJFYLXDIKNJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c14-13(15,16)9-1-3-10(4-2-9)17-11(18)7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H,17,18).
What are the key properties of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 289.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 107020407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).