N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C12H13BrFNOS — CID 107034985

IUPACN-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNOS/c13-9-5-8(1-2-10(9)14)15-11(16)6-12(7-17)3-4-12/h1-2,5,17H,3-4,6-7H2,(H,15,16)
InChIKeyFFYYITVFHOTNCT-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.63
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107034985) has the molecular formula C12H13BrFNOS and a molecular weight of 318.21 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107034985
Molecular FormulaC12H13BrFNOS
Molecular Weight318.21 g/mol
Exact Mass316.99
IUPAC NameN-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNOS/c13-9-5-8(1-2-10(9)14)15-11(16)6-12(7-17)3-4-12/h1-2,5,17H,3-4,6-7H2,(H,15,16)
InChIKeyFFYYITVFHOTNCT-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.63
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

N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021050
N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107036112
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide
CID 107020469
N-(3-bromo-4-fluorophenyl)-2-(4-hydroxyphenyl)acetamide
CID 113257060
N-(3-bromo-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 115661448
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
N-[4-(diethylamino)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029422

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107034985) is N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is O=C(CC1(CS)CC1)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is FFYYITVFHOTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNOS/c13-9-5-8(1-2-10(9)14)15-11(16)6-12(7-17)3-4-12/h1-2,5,17H,3-4,6-7H2,(H,15,16).
What are the key properties of N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 318.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107034985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).