2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C14H14ClF4N5O — CID 58040092

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(F)c(Cl)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C14H14ClF4N5O/c1-2-5-20-11-22-12(21-8-3-4-10(16)9(15)6-8)24-13(23-11)25-7-14(17,18)19/h3-4,6H,2,5,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyVTEQXSWBKQMWCI-UHFFFAOYSA-N
MW379.75 g/mol
LogP4.17
Rot. Bonds7

About 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58040092) has the molecular formula C14H14ClF4N5O and a molecular weight of 379.75 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58040092
Molecular FormulaC14H14ClF4N5O
Molecular Weight379.75 g/mol
Exact Mass379.08
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(F)c(Cl)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C14H14ClF4N5O/c1-2-5-20-11-22-12(21-8-3-4-10(16)9(15)6-8)24-13(23-11)25-7-14(17,18)19/h3-4,6H,2,5,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyVTEQXSWBKQMWCI-UHFFFAOYSA-N
XLogP4.17
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine 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-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58040092) is 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CCCNc1nc(Nc2ccc(F)c(Cl)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is VTEQXSWBKQMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4N5O/c1-2-5-20-11-22-12(21-8-3-4-10(16)9(15)6-8)24-13(23-11)25-7-14(17,18)19/h3-4,6H,2,5,7H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 379.75 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).