2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile

C14H7BrFN3 — CID 114880644

IUPAC2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1cccc(Br)c1C#N
InChIInChI=1S/C14H7BrFN3/c15-11-3-1-5-13(9(11)7-17)19-14-6-2-4-12(16)10(14)8-18/h1-6,19H
InChIKeyNBWOOKKZQGAPAF-UHFFFAOYSA-N
MW316.13 g/mol
LogP4.08
Rot. Bonds2

About 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile

2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile (PubChem CID 114880644) has the molecular formula C14H7BrFN3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
PubChem CID114880644
Molecular FormulaC14H7BrFN3
Molecular Weight316.13 g/mol
Exact Mass314.98
IUPAC Name2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1cccc(Br)c1C#N
InChIInChI=1S/C14H7BrFN3/c15-11-3-1-5-13(9(11)7-17)19-14-6-2-4-12(16)10(14)8-18/h1-6,19H
InChIKeyNBWOOKKZQGAPAF-UHFFFAOYSA-N
XLogP4.08
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-(4-bromo-2,6-difluoroanilino)-6-fluorobenzonitrile
CID 79513028
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 114881261
2-(2-bromo-3-chloroanilino)-6-fluorobenzonitrile
CID 103479550
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile
CID 102853861
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-[(2-methylquinolin-8-yl)amino]benzonitrile
CID 114880986
2-bromo-6-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 114881036

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile?
The IUPAC name of 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile (CID 114880644) is 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile is N#Cc1c(F)cccc1Nc1cccc(Br)c1C#N.
What is the InChIKey of 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile?
The InChIKey is NBWOOKKZQGAPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3/c15-11-3-1-5-13(9(11)7-17)19-14-6-2-4-12(16)10(14)8-18/h1-6,19H.
What are the key properties of 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile?
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile has a molecular weight of 316.13 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile is sourced from PubChem (CID 114880644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).