2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile

C13H7BrF2N2S — CID 114887614

IUPAC2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1Sc1c(F)cc(N)cc1F
InChIInChI=1S/C13H7BrF2N2S/c14-9-2-1-3-12(8(9)6-17)19-13-10(15)4-7(18)5-11(13)16/h1-5H,18H2
InChIKeyCDIVZHJTZFGGOB-UHFFFAOYSA-N
MW341.18 g/mol
LogP4.33
Rot. Bonds2

About 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile

2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile (PubChem CID 114887614) has the molecular formula C13H7BrF2N2S and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile
PubChem CID114887614
Molecular FormulaC13H7BrF2N2S
Molecular Weight341.18 g/mol
Exact Mass339.95
IUPAC Name2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1Sc1c(F)cc(N)cc1F
InChIInChI=1S/C13H7BrF2N2S/c14-9-2-1-3-12(8(9)6-17)19-13-10(15)4-7(18)5-11(13)16/h1-5H,18H2
InChIKeyCDIVZHJTZFGGOB-UHFFFAOYSA-N
XLogP4.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
CID 114884190
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107780116
2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline
CID 54902494
2-(4-amino-2,6-difluorophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 61370423
4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline
CID 106891313
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
2-bromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 114884168
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile?
The IUPAC name of 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile (CID 114887614) is 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile.
What is the SMILES notation for 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile?
The canonical SMILES for 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile is N#Cc1c(Br)cccc1Sc1c(F)cc(N)cc1F.
What is the InChIKey of 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile?
The InChIKey is CDIVZHJTZFGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2S/c14-9-2-1-3-12(8(9)6-17)19-13-10(15)4-7(18)5-11(13)16/h1-5H,18H2.
What are the key properties of 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile?
2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile has a molecular weight of 341.18 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile is sourced from PubChem (CID 114887614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).