2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile

C12H12BrFN2O2S — CID 107533709

IUPAC2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCS(=O)(=O)C2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-19(17,18)7-9/h3-4,9,16H,1-2,5,7H2
InChIKeyAIWXSJZLSQLSMD-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.45
Rot. Bonds2

About 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile

2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile (PubChem CID 107533709) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
PubChem CID107533709
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC Name2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCS(=O)(=O)C2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-19(17,18)7-9/h3-4,9,16H,1-2,5,7H2
InChIKeyAIWXSJZLSQLSMD-UHFFFAOYSA-N
XLogP2.45
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 114880486

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile (CID 107533709) is 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile is N#Cc1ccc(NC2CCCS(=O)(=O)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile?
The InChIKey is AIWXSJZLSQLSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-19(17,18)7-9/h3-4,9,16H,1-2,5,7H2.
What are the key properties of 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile?
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile has a molecular weight of 347.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).