2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine

C15H16Cl2FN3 — CID 13059691

IUPAC2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(CNc2cc(Cl)c(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C15H16Cl2FN3/c1-21(2)11-4-3-9(14(18)7-11)8-20-10-5-12(16)15(19)13(17)6-10/h3-7,20H,8,19H2,1-2H3
InChIKeyVFSZWCFZGODZJQ-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.39
Rot. Bonds4

About 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine

2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine (PubChem CID 13059691) has the molecular formula C15H16Cl2FN3 and a molecular weight of 328.22 g/mol. Its IUPAC name is 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine
PubChem CID13059691
Molecular FormulaC15H16Cl2FN3
Molecular Weight328.22 g/mol
Exact Mass327.07
IUPAC Name2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(CNc2cc(Cl)c(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C15H16Cl2FN3/c1-21(2)11-4-3-9(14(18)7-11)8-20-10-5-12(16)15(19)13(17)6-10/h3-7,20H,8,19H2,1-2H3
InChIKeyVFSZWCFZGODZJQ-UHFFFAOYSA-N
XLogP4.39
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine (CID 13059691) is 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine is CN(C)c1ccc(CNc2cc(Cl)c(N)c(Cl)c2)c(F)c1.
What is the InChIKey of 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine?
The InChIKey is VFSZWCFZGODZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FN3/c1-21(2)11-4-3-9(14(18)7-11)8-20-10-5-12(16)15(19)13(17)6-10/h3-7,20H,8,19H2,1-2H3.
What are the key properties of 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine?
2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine has a molecular weight of 328.22 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-N-[[4-(dimethylamino)-2-fluorophenyl]methyl]benzene-1,4-diamine is sourced from PubChem (CID 13059691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).