5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile

C14H7BrF2N2O2S — CID 177318823

IUPAC5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
SMILESCc1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C14H7BrF2N2O2S/c1-7-12(19(20)21)5-11(17)14(13(7)15)22-9-2-3-10(16)8(4-9)6-18/h2-5H,1H3
InChIKeyADLJDCLNSCVKDO-UHFFFAOYSA-N
MW385.19 g/mol
LogP4.97
Rot. Bonds3

About 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile

5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile (PubChem CID 177318823) has the molecular formula C14H7BrF2N2O2S and a molecular weight of 385.19 g/mol. Its IUPAC name is 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
PubChem CID177318823
Molecular FormulaC14H7BrF2N2O2S
Molecular Weight385.19 g/mol
Exact Mass383.94
IUPAC Name5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
SMILESCc1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C14H7BrF2N2O2S/c1-7-12(19(20)21)5-11(17)14(13(7)15)22-9-2-3-10(16)8(4-9)6-18/h2-5H,1H3
InChIKeyADLJDCLNSCVKDO-UHFFFAOYSA-N
XLogP4.97
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Fluorophenyl)sulfanyl-2-nitrobenzonitrile
CID 66736946
5-(3,5-Difluorophenyl)sulfanyl-2-nitrobenzonitrile
CID 66737549
1-Bromo-2-(difluoromethylsulfanyl)-4-methyl-5-nitrobenzene
CID 124149572
3-(2-Bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanylbenzonitrile
CID 171079787
2-Fluoro-5-(2,3,6-trifluoro-4-nitrophenyl)sulfanylbenzonitrile
CID 172301985
5-(4-Amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318758
5-[2-bromo-3-[(E)-2-(dimethylamino)ethenyl]-6-fluoro-4-nitrophenyl]sulfanyl-2-fluorobenzonitrile
CID 177318776
5-(6-Bromo-2,3-difluoro-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318794
5-(4-Amino-6-bromo-2,3-difluorophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318796
5-(4-Bromo-2,3-difluoro-6-nitrophenyl)sulfanyl-2-fluorobenzonitrile
CID 177318808
5-(4-Amino-2-bromo-6-fluoro-3-methylphenyl)sulfanyl-2-fluorobenzonitrile
CID 178785939
2-Bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 63457756

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile (CID 177318823) is 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile is Cc1c([N+](=O)[O-])cc(F)c(Sc2ccc(F)c(C#N)c2)c1Br.
What is the InChIKey of 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
The InChIKey is ADLJDCLNSCVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF2N2O2S/c1-7-12(19(20)21)5-11(17)14(13(7)15)22-9-2-3-10(16)8(4-9)6-18/h2-5H,1H3.
What are the key properties of 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile?
5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile has a molecular weight of 385.19 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluoro-3-methyl-4-nitrophenyl)sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).