2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile

C22H16F2N4 — CID 21058556

IUPAC2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile
SMILESCN(c1ccccc1F)c1cc(C#N)c(N(C)c2ccccc2F)cc1C#N
InChIInChI=1S/C22H16F2N4/c1-27(19-9-5-3-7-17(19)23)21-11-16(14-26)22(12-15(21)13-25)28(2)20-10-6-4-8-18(20)24/h3-12H,1-2H3
InChIKeyPQCCEKUPYNCUPT-UHFFFAOYSA-N
MW374.39 g/mol
LogP5.24
Rot. Bonds4

About 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile

2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile (PubChem CID 21058556) has the molecular formula C22H16F2N4 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile
PubChem CID21058556
Molecular FormulaC22H16F2N4
Molecular Weight374.39 g/mol
Exact Mass374.13
IUPAC Name2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile
SMILESCN(c1ccccc1F)c1cc(C#N)c(N(C)c2ccccc2F)cc1C#N
InChIInChI=1S/C22H16F2N4/c1-27(19-9-5-3-7-17(19)23)21-11-16(14-26)22(12-15(21)13-25)28(2)20-10-6-4-8-18(20)24/h3-12H,1-2H3
InChIKeyPQCCEKUPYNCUPT-UHFFFAOYSA-N
XLogP5.24
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
CID 134528028
2-fluoro-N-(2-fluorophenyl)-N-methyl-4-phenylaniline
CID 90266704
2-fluoro-N-(2-fluorophenyl)-N-methyl-5-phenylaniline
CID 90266693
amino-(2-fluorophenyl)cyanamide
CID 13162090
(1S)-1-[2-fluoro-6-(2-fluoro-N-methylanilino)phenyl]ethanol
CID 55184318
(1R)-1-[2-fluoro-6-(2-fluoro-N-methylanilino)phenyl]ethanol
CID 78940926
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-fluoro-6-(N,3,5-trimethylanilino)benzonitrile
CID 79513658
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
3-N-(2-fluorophenyl)-3-N,4-dimethylbenzene-1,3-diamine
CID 55091797
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile (CID 21058556) is 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile is CN(c1ccccc1F)c1cc(C#N)c(N(C)c2ccccc2F)cc1C#N.
What is the InChIKey of 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile?
The InChIKey is PQCCEKUPYNCUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4/c1-27(19-9-5-3-7-17(19)23)21-11-16(14-26)22(12-15(21)13-25)28(2)20-10-6-4-8-18(20)24/h3-12H,1-2H3.
What are the key properties of 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile?
2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile has a molecular weight of 374.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 21058556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).