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

C13H14F3NO2S — CID 107020504

IUPAC2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)19-10-3-1-9(2-4-10)17-11(18)7-12(8-20)5-6-12/h1-4,20H,5-8H2,(H,17,18)
InChIKeyHJMLNJLZAUCGJV-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.62
Rot. Bonds5

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

2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 107020504) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID107020504
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)19-10-3-1-9(2-4-10)17-11(18)7-12(8-20)5-6-12/h1-4,20H,5-8H2,(H,17,18)
InChIKeyHJMLNJLZAUCGJV-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
N-[4-(diethylamino)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029422
N-(4-acetamidophenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]acetamide
CID 31390122
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
2-(2,3,4,5,6-pentafluorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5010640
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786

Frequently Asked Questions

What is the IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 107020504) is 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CC1(CS)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is HJMLNJLZAUCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)19-10-3-1-9(2-4-10)17-11(18)7-12(8-20)5-6-12/h1-4,20H,5-8H2,(H,17,18).
What are the key properties of 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 305.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 107020504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).