N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine

C36H42BF2N — CID 165342402

IUPACN-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine
SMILESCCCc1ccc(-c2ccc(B(c3ccc(-c4ccc(CCC)cc4)cc3F)N(C(C)C)C(C)C)c(F)c2)cc1
InChIInChI=1S/C36H42BF2N/c1-7-9-27-11-15-29(16-12-27)31-19-21-33(35(38)23-31)37(40(25(3)4)26(5)6)34-22-20-32(24-36(34)39)30-17-13-28(10-8-2)14-18-30/h11-26H,7-10H2,1-6H3
InChIKeyOKDGREOBZWTNMC-UHFFFAOYSA-N
MW537.55 g/mol
LogP8.43
Rot. Bonds11

About N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine

N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine (PubChem CID 165342402) has the molecular formula C36H42BF2N and a molecular weight of 537.55 g/mol. Its IUPAC name is N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine
PubChem CID165342402
Molecular FormulaC36H42BF2N
Molecular Weight537.55 g/mol
Exact Mass537.34
IUPAC NameN-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine
SMILESCCCc1ccc(-c2ccc(B(c3ccc(-c4ccc(CCC)cc4)cc3F)N(C(C)C)C(C)C)c(F)c2)cc1
InChIInChI=1S/C36H42BF2N/c1-7-9-27-11-15-29(16-12-27)31-19-21-33(35(38)23-31)37(40(25(3)4)26(5)6)34-22-20-32(24-36(34)39)30-17-13-28(10-8-2)14-18-30/h11-26H,7-10H2,1-6H3
InChIKeyOKDGREOBZWTNMC-UHFFFAOYSA-N
XLogP8.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine 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 N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine (CID 165342402) is N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine is CCCc1ccc(-c2ccc(B(c3ccc(-c4ccc(CCC)cc4)cc3F)N(C(C)C)C(C)C)c(F)c2)cc1.
What is the InChIKey of N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine?
The InChIKey is OKDGREOBZWTNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BF2N/c1-7-9-27-11-15-29(16-12-27)31-19-21-33(35(38)23-31)37(40(25(3)4)26(5)6)34-22-20-32(24-36(34)39)30-17-13-28(10-8-2)14-18-30/h11-26H,7-10H2,1-6H3.
What are the key properties of N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine?
N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine has a molecular weight of 537.55 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[2-fluoro-4-(4-propylphenyl)phenyl]boranyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 165342402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).