4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile

C15H8ClF2N3 — CID 71580391

IUPAC4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(NCc2ccccc2)c(C#N)c1F
InChIInChI=1S/C15H8ClF2N3/c16-12-14(18)10(6-19)13(17)11(7-20)15(12)21-8-9-4-2-1-3-5-9/h1-5,21H,8H2
InChIKeyFJLRLRNXJLDEIR-UHFFFAOYSA-N
MW303.70 g/mol
LogP3.97
Rot. Bonds3

About 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile

4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile (PubChem CID 71580391) has the molecular formula C15H8ClF2N3 and a molecular weight of 303.70 g/mol. Its IUPAC name is 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile
PubChem CID71580391
Molecular FormulaC15H8ClF2N3
Molecular Weight303.70 g/mol
Exact Mass303.04
IUPAC Name4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(NCc2ccccc2)c(C#N)c1F
InChIInChI=1S/C15H8ClF2N3/c16-12-14(18)10(6-19)13(17)11(7-20)15(12)21-8-9-4-2-1-3-5-9/h1-5,21H,8H2
InChIKeyFJLRLRNXJLDEIR-UHFFFAOYSA-N
XLogP3.97
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile (CID 71580391) is 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(Cl)c(NCc2ccccc2)c(C#N)c1F.
What is the InChIKey of 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile?
The InChIKey is FJLRLRNXJLDEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3/c16-12-14(18)10(6-19)13(17)11(7-20)15(12)21-8-9-4-2-1-3-5-9/h1-5,21H,8H2.
What are the key properties of 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile?
4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile has a molecular weight of 303.70 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-5-chloro-2,6-difluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 71580391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).