4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile

C18H15F2N3O — CID 139814110

IUPAC4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)Oc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccccc1
InChIInChI=1S/C18H15F2N3O/c1-18(2,3)24-17-15(20)13(10-22)12(9-21)14(19)16(17)23-11-7-5-4-6-8-11/h4-8,23H,1-3H3
InChIKeyQZAVIZWOSAJZND-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.63
Rot. Bonds3

About 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile

4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile (PubChem CID 139814110) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile
PubChem CID139814110
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)Oc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccccc1
InChIInChI=1S/C18H15F2N3O/c1-18(2,3)24-17-15(20)13(10-22)12(9-21)14(19)16(17)23-11-7-5-4-6-8-11/h4-8,23H,1-3H3
InChIKeyQZAVIZWOSAJZND-UHFFFAOYSA-N
XLogP4.63
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
CID 139615505
2-anilino-4-(2-fluorophenyl)thiophene-3-carbonitrile
CID 126539466
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
CID 139615522
4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile
CID 139615476
4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814099
2,6-difluoro-N-phenylaniline
CID 13387559
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile (CID 139814110) is 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile is CC(C)(C)Oc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccccc1.
What is the InChIKey of 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile?
The InChIKey is QZAVIZWOSAJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-18(2,3)24-17-15(20)13(10-22)12(9-21)14(19)16(17)23-11-7-5-4-6-8-11/h4-8,23H,1-3H3.
What are the key properties of 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile?
4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile has a molecular weight of 327.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).