N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C13H15BrFNOS — CID 107036112

IUPACN-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCc1cc(Br)c(F)cc1NC(=O)CC1(CS)CC1
InChIInChI=1S/C13H15BrFNOS/c1-8-4-9(14)10(15)5-11(8)16-12(17)6-13(7-18)2-3-13/h4-5,18H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPAYAIIIEIDOLGZ-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.94
Rot. Bonds4

About N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107036112) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107036112
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC NameN-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCc1cc(Br)c(F)cc1NC(=O)CC1(CS)CC1
InChIInChI=1S/C13H15BrFNOS/c1-8-4-9(14)10(15)5-11(8)16-12(17)6-13(7-18)2-3-13/h4-5,18H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPAYAIIIEIDOLGZ-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107036112) is N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is Cc1cc(Br)c(F)cc1NC(=O)CC1(CS)CC1.
What is the InChIKey of N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is PAYAIIIEIDOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c1-8-4-9(14)10(15)5-11(8)16-12(17)6-13(7-18)2-3-13/h4-5,18H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 332.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107036112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).