2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide

C12H16BrFN2OS — CID 114233327

IUPAC2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2OS/c1-3-16(4-2)12(17)7-18-11-5-8(13)9(14)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyMOXSHWNLJOWZJX-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide

2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide (PubChem CID 114233327) has the molecular formula C12H16BrFN2OS and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
PubChem CID114233327
Molecular FormulaC12H16BrFN2OS
Molecular Weight335.24 g/mol
Exact Mass334.02
IUPAC Name2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2OS/c1-3-16(4-2)12(17)7-18-11-5-8(13)9(14)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyMOXSHWNLJOWZJX-UHFFFAOYSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403
2-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
CID 114235242
2-(2-amino-6-bromo-4-fluorophenoxy)-N,N-diethylacetamide
CID 43379393
2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234233
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
2-amino-3-[2-(diethylamino)-2-oxoethyl]sulfanylbenzamide
CID 114234242
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide (CID 114233327) is 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1cc(Br)c(F)cc1N.
What is the InChIKey of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The InChIKey is MOXSHWNLJOWZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2OS/c1-3-16(4-2)12(17)7-18-11-5-8(13)9(14)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3.
What are the key properties of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide?
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide has a molecular weight of 335.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 114233327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).