2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile

C13H4BrF5N2 — CID 114881261

IUPAC2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile
SMILESN#Cc1c(Br)cccc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H4BrF5N2/c14-6-2-1-3-7(5(6)4-20)21-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,21H
InChIKeyZONFIIYEHAARBY-UHFFFAOYSA-N
MW363.08 g/mol
LogP4.76
Rot. Bonds2

About 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile

2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile (PubChem CID 114881261) has the molecular formula C13H4BrF5N2 and a molecular weight of 363.08 g/mol. Its IUPAC name is 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile
PubChem CID114881261
Molecular FormulaC13H4BrF5N2
Molecular Weight363.08 g/mol
Exact Mass361.95
IUPAC Name2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile
SMILESN#Cc1c(Br)cccc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H4BrF5N2/c14-6-2-1-3-7(5(6)4-20)21-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,21H
InChIKeyZONFIIYEHAARBY-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-(4-bromo-2,6-difluoroanilino)-6-fluorobenzonitrile
CID 79513028
2-bromo-6-(2-ethyl-6-methylanilino)benzonitrile
CID 114880413
2,6-dibromobenzonitrile
CID 12683209
1-N,2-N-bis(2,3,4,5,6-pentafluorophenyl)benzene-1,2-diamine
CID 18328537
2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile
CID 114880532
2-bromo-6-[(2-methylquinolin-8-yl)amino]benzonitrile
CID 114880986
2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414153
2-bromo-6-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 114881036
2-bromo-6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 114881431
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
CID 114257443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The IUPAC name of 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile (CID 114881261) is 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The canonical SMILES for 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile is N#Cc1c(Br)cccc1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The InChIKey is ZONFIIYEHAARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF5N2/c14-6-2-1-3-7(5(6)4-20)21-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,21H.
What are the key properties of 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile has a molecular weight of 363.08 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile is sourced from PubChem (CID 114881261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).