3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol

C15H17ClF3N5O — CID 169377712

IUPAC3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
SMILESNC1=NC2(CCCCC2)N(c2c(O)cc(C(F)(F)F)cc2Cl)C(N)=N1
InChIInChI=1S/C15H17ClF3N5O/c16-9-6-8(15(17,18)19)7-10(25)11(9)24-13(21)22-12(20)23-14(24)4-2-1-3-5-14/h6-7,25H,1-5H2,(H4,20,21,22,23)
InChIKeyGYORQCGPKNIATQ-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.17
Rot. Bonds1

About 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol

3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol (PubChem CID 169377712) has the molecular formula C15H17ClF3N5O and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
PubChem CID169377712
Molecular FormulaC15H17ClF3N5O
Molecular Weight375.78 g/mol
Exact Mass375.11
IUPAC Name3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
SMILESNC1=NC2(CCCCC2)N(c2c(O)cc(C(F)(F)F)cc2Cl)C(N)=N1
InChIInChI=1S/C15H17ClF3N5O/c16-9-6-8(15(17,18)19)7-10(25)11(9)24-13(21)22-12(20)23-14(24)4-2-1-3-5-14/h6-7,25H,1-5H2,(H4,20,21,22,23)
InChIKeyGYORQCGPKNIATQ-UHFFFAOYSA-N
XLogP3.17
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol (CID 169377712) is 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol is NC1=NC2(CCCCC2)N(c2c(O)cc(C(F)(F)F)cc2Cl)C(N)=N1.
What is the InChIKey of 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol?
The InChIKey is GYORQCGPKNIATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5O/c16-9-6-8(15(17,18)19)7-10(25)11(9)24-13(21)22-12(20)23-14(24)4-2-1-3-5-14/h6-7,25H,1-5H2,(H4,20,21,22,23).
What are the key properties of 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol?
3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol has a molecular weight of 375.78 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169377712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).