4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile

C11H9F2N3 — CID 88901841

IUPAC4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C#N)c(N)c(F)c(F)c1C#N
InChIInChI=1S/C11H9F2N3/c1-5(2)8-6(3-14)9(12)10(13)11(16)7(8)4-15/h5H,16H2,1-2H3
InChIKeyALWMQHZFNMSLMZ-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.41
Rot. Bonds1

About 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile

4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 88901841) has the molecular formula C11H9F2N3 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile
PubChem CID88901841
Molecular FormulaC11H9F2N3
Molecular Weight221.21 g/mol
Exact Mass221.08
IUPAC Name4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C#N)c(N)c(F)c(F)c1C#N
InChIInChI=1S/C11H9F2N3/c1-5(2)8-6(3-14)9(12)10(13)11(16)7(8)4-15/h5H,16H2,1-2H3
InChIKeyALWMQHZFNMSLMZ-UHFFFAOYSA-N
XLogP2.41
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.41
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-Amino-4,6-dimethylisophthalonitrile
CID 598747
4-Amino-2,5,6-trifluorobenzene-1,3-dicarbonitrile
CID 13540456
4-Fluoro-2,3,5,6-tetramethyl-phenylamine
CID 3728185
4-Amino-3-methyl-2-(trifluoromethyl)benzonitrile
CID 21875210
5-Amino-2,4-dimethylbenzonitrile
CID 55290114
2-Amino-4-methyl-6-(trifluoromethyl)isophthalonitrile
CID 893038
2-Amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile
CID 12997339
4-Amino-2,5-dimethylbenzonitrile
CID 18470876
4-Amino-3,5-diisopropylbenzonitrile
CID 53637066
2-Amino-4-(4-fluorophenyl)-6-methylbenzene-1,3-dicarbonitrile
CID 24906173
4-Amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 5029867
3,4-Diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 10014687

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile (CID 88901841) is 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile is CC(C)c1c(C#N)c(N)c(F)c(F)c1C#N.
What is the InChIKey of 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is ALWMQHZFNMSLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3/c1-5(2)8-6(3-14)9(12)10(13)11(16)7(8)4-15/h5H,16H2,1-2H3.
What are the key properties of 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile?
4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 221.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 88901841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).