2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide

C11H10BrFN2OS — CID 114233627

IUPAC2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrFN2OS/c1-15(2)9(16)6-17-8-4-3-7(5-14)10(12)11(8)13/h3-4H,6H2,1-2H3
InChIKeyLWPTZDLZEPSYNZ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.64
Rot. Bonds3

About 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide

2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114233627) has the molecular formula C11H10BrFN2OS and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114233627
Molecular FormulaC11H10BrFN2OS
Molecular Weight317.18 g/mol
Exact Mass315.97
IUPAC Name2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrFN2OS/c1-15(2)9(16)6-17-8-4-3-7(5-14)10(12)11(8)13/h3-4H,6H2,1-2H3
InChIKeyLWPTZDLZEPSYNZ-UHFFFAOYSA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
CID 107537517
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide (CID 114233627) is 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide is CN(C)C(=O)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is LWPTZDLZEPSYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2OS/c1-15(2)9(16)6-17-8-4-3-7(5-14)10(12)11(8)13/h3-4H,6H2,1-2H3.
What are the key properties of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 317.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114233627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).