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

C16H12ClF4N5 — CID 6624623

IUPAC1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2C(F)(F)F)N(c2ccc(F)c(Cl)c2)C(N)=N1
InChIInChI=1S/C16H12ClF4N5/c17-11-7-8(5-6-12(11)18)26-13(24-14(22)25-15(26)23)9-3-1-2-4-10(9)16(19,20)21/h1-7,13H,(H4,22,23,24,25)
InChIKeyCXBCZYCSJBKKLT-UHFFFAOYSA-N
MW385.75 g/mol
LogP3.65
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 6624623) has the molecular formula C16H12ClF4N5 and a molecular weight of 385.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID6624623
Molecular FormulaC16H12ClF4N5
Molecular Weight385.75 g/mol
Exact Mass385.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2C(F)(F)F)N(c2ccc(F)c(Cl)c2)C(N)=N1
InChIInChI=1S/C16H12ClF4N5/c17-11-7-8(5-6-12(11)18)26-13(24-14(22)25-15(26)23)9-3-1-2-4-10(9)16(19,20)21/h1-7,13H,(H4,22,23,24,25)
InChIKeyCXBCZYCSJBKKLT-UHFFFAOYSA-N
XLogP3.65
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (CID 6624623) is 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2C(F)(F)F)N(c2ccc(F)c(Cl)c2)C(N)=N1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is CXBCZYCSJBKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5/c17-11-7-8(5-6-12(11)18)26-13(24-14(22)25-15(26)23)9-3-1-2-4-10(9)16(19,20)21/h1-7,13H,(H4,22,23,24,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 385.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 6624623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).