5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile

C13H4BrF3N2O2S — CID 177318808

IUPAC5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c([N+](=O)[O-])cc(Br)c(F)c2F)ccc1F
InChIInChI=1S/C13H4BrF3N2O2S/c14-8-4-10(19(20)21)13(12(17)11(8)16)22-7-1-2-9(15)6(3-7)5-18/h1-4H
InChIKeyRQCGHYBJSJQDLD-UHFFFAOYSA-N
MW389.15 g/mol
LogP4.80
Rot. Bonds3

About 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile

5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile (PubChem CID 177318808) has the molecular formula C13H4BrF3N2O2S and a molecular weight of 389.15 g/mol. Its IUPAC name is 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile
PubChem CID177318808
Molecular FormulaC13H4BrF3N2O2S
Molecular Weight389.15 g/mol
Exact Mass387.91
IUPAC Name5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c([N+](=O)[O-])cc(Br)c(F)c2F)ccc1F
InChIInChI=1S/C13H4BrF3N2O2S/c14-8-4-10(19(20)21)13(12(17)11(8)16)22-7-1-2-9(15)6(3-7)5-18/h1-4H
InChIKeyRQCGHYBJSJQDLD-UHFFFAOYSA-N
XLogP4.80
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile (CID 177318808) is 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile is N#Cc1cc(Sc2c([N+](=O)[O-])cc(Br)c(F)c2F)ccc1F.
What is the InChIKey of 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The InChIKey is RQCGHYBJSJQDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF3N2O2S/c14-8-4-10(19(20)21)13(12(17)11(8)16)22-7-1-2-9(15)6(3-7)5-18/h1-4H.
What are the key properties of 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile has a molecular weight of 389.15 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).