4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile

C11H10F2N2 — CID 115692016

IUPAC4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
SMILESC=CC(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H10F2N2/c1-3-7(2)15-11-9(12)4-8(6-14)5-10(11)13/h3-5,7,15H,1H2,2H3
InChIKeyLKRKQCTYKXHNGW-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.82
Rot. Bonds3

About 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile

4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile (PubChem CID 115692016) has the molecular formula C11H10F2N2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
PubChem CID115692016
Molecular FormulaC11H10F2N2
Molecular Weight208.21 g/mol
Exact Mass208.08
IUPAC Name4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
SMILESC=CC(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H10F2N2/c1-3-7(2)15-11-9(12)4-8(6-14)5-10(11)13/h3-5,7,15H,1H2,2H3
InChIKeyLKRKQCTYKXHNGW-UHFFFAOYSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile (CID 115692016) is 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile is C=CC(C)Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile?
The InChIKey is LKRKQCTYKXHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2/c1-3-7(2)15-11-9(12)4-8(6-14)5-10(11)13/h3-5,7,15H,1H2,2H3.
What are the key properties of 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile?
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile has a molecular weight of 208.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 115692016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).