5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H16BrF4N5 — CID 169373904

IUPAC5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)c(F)cc2Br)C(N)=N1
InChIInChI=1S/C15H16BrF4N5/c16-9-7-10(17)8(15(18,19)20)6-11(9)25-13(22)23-12(21)24-14(25)4-2-1-3-5-14/h6-7H,1-5H2,(H4,21,22,23,24)
InChIKeyPZCYDUOKZCEKKU-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.72
Rot. Bonds1

About 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373904) has the molecular formula C15H16BrF4N5 and a molecular weight of 422.22 g/mol. Its IUPAC name is 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373904
Molecular FormulaC15H16BrF4N5
Molecular Weight422.22 g/mol
Exact Mass421.05
IUPAC Name5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)c(F)cc2Br)C(N)=N1
InChIInChI=1S/C15H16BrF4N5/c16-9-7-10(17)8(15(18,19)20)6-11(9)25-13(22)23-12(21)24-14(25)4-2-1-3-5-14/h6-7H,1-5H2,(H4,21,22,23,24)
InChIKeyPZCYDUOKZCEKKU-UHFFFAOYSA-N
XLogP3.72
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-bromo-4,5-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373694
5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373580
5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375803
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996
5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375553
5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376136
5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375750
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373698
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-(5-bromo-2-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373637
5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377929

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373904) is 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)c(F)cc2Br)C(N)=N1.
What is the InChIKey of 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is PZCYDUOKZCEKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF4N5/c16-9-7-10(17)8(15(18,19)20)6-11(9)25-13(22)23-12(21)24-14(25)4-2-1-3-5-14/h6-7H,1-5H2,(H4,21,22,23,24).
What are the key properties of 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 422.22 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).