6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine

C19H18ClF2N5 — CID 142437860

IUPAC6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFCCCCNc1nc(Cl)nc(Nc2ccc(-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C19H18ClF2N5/c20-17-25-18(23-12-2-1-11-21)27-19(26-17)24-16-9-5-14(6-10-16)13-3-7-15(22)8-4-13/h3-10H,1-2,11-12H2,(H2,23,24,25,26,27)
InChIKeyAUPFXKVXLPSWIL-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.24
Rot. Bonds8

About 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine

6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 142437860) has the molecular formula C19H18ClF2N5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID142437860
Molecular FormulaC19H18ClF2N5
Molecular Weight389.84 g/mol
Exact Mass389.12
IUPAC Name6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFCCCCNc1nc(Cl)nc(Nc2ccc(-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C19H18ClF2N5/c20-17-25-18(23-12-2-1-11-21)27-19(26-17)24-16-9-5-14(6-10-16)13-3-7-15(22)8-4-13/h3-10H,1-2,11-12H2,(H2,23,24,25,26,27)
InChIKeyAUPFXKVXLPSWIL-UHFFFAOYSA-N
XLogP5.24
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 142437860) is 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine is FCCCCNc1nc(Cl)nc(Nc2ccc(-c3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AUPFXKVXLPSWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5/c20-17-25-18(23-12-2-1-11-21)27-19(26-17)24-16-9-5-14(6-10-16)13-3-7-15(22)8-4-13/h3-10H,1-2,11-12H2,(H2,23,24,25,26,27).
What are the key properties of 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 389.84 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142437860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).