2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C19H14F2N4 — CID 3309964

IUPAC2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2F)C2CCCC=C12
InChIInChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2
InChIKeyNXLVZIFMMFJTLF-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.56
Rot. Bonds1

About 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3309964) has the molecular formula C19H14F2N4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3309964
Molecular FormulaC19H14F2N4
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2F)C2CCCC=C12
InChIInChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2
InChIKeyNXLVZIFMMFJTLF-UHFFFAOYSA-N
XLogP3.56
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3309964) is 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2F)C2CCCC=C12.
What is the InChIKey of 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is NXLVZIFMMFJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2.
What are the key properties of 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3309964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).