5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile

C13H6BrF3N2S — CID 177318796

IUPAC5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c(Br)cc(N)c(F)c2F)ccc1F
InChIInChI=1S/C13H6BrF3N2S/c14-8-4-10(19)11(16)12(17)13(8)20-7-1-2-9(15)6(3-7)5-18/h1-4H,19H2
InChIKeyVMOJWUHSHZJCJN-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.47
Rot. Bonds2

About 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile

5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile (PubChem CID 177318796) has the molecular formula C13H6BrF3N2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile
PubChem CID177318796
Molecular FormulaC13H6BrF3N2S
Molecular Weight359.17 g/mol
Exact Mass357.94
IUPAC Name5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c(Br)cc(N)c(F)c2F)ccc1F
InChIInChI=1S/C13H6BrF3N2S/c14-8-4-10(19)11(16)12(17)13(8)20-7-1-2-9(15)6(3-7)5-18/h1-4H,19H2
InChIKeyVMOJWUHSHZJCJN-UHFFFAOYSA-N
XLogP4.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-Amino-2-(2-bromophenylthio)benzenecarbonitrile
CID 486316
2-Amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 135223498
2-(2-Bromophenyl)sulfanyl-4-(trifluoromethyl)aniline
CID 163301317
5-(4-Amino-2,3,6-trifluorophenyl)sulfanyl-2-fluorobenzonitrile
CID 172302078
5-(4-Amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318758
5-(4-Amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318762
2-[2-Amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite
CID 177318763
5-(6-Bromo-2,3-difluoro-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318794
5-[4-Amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile
CID 177318822
5-(2-Bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318823
Methyl 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzenecarboximidothioate
CID 178785928
5-(4-Amino-2-bromo-6-fluoro-3-methylphenyl)sulfanyl-2-fluorobenzonitrile
CID 178785939

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile (CID 177318796) is 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile is N#Cc1cc(Sc2c(Br)cc(N)c(F)c2F)ccc1F.
What is the InChIKey of 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The InChIKey is VMOJWUHSHZJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2S/c14-8-4-10(19)11(16)12(17)13(8)20-7-1-2-9(15)6(3-7)5-18/h1-4H,19H2.
What are the key properties of 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile has a molecular weight of 359.17 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).