4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C17H22FN5O — CID 71125999

IUPAC4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCc1nc(Nc2ccc(O)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C17H22FN5O/c1-11-19-16(21-12-6-4-2-3-5-7-12)23-17(20-11)22-13-8-9-15(24)14(18)10-13/h8-10,12,24H,2-7H2,1H3,(H2,19,20,21,22,23)
InChIKeyJOCYNNHCACDXFP-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.90
Rot. Bonds4

About 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 71125999) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID71125999
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCc1nc(Nc2ccc(O)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C17H22FN5O/c1-11-19-16(21-12-6-4-2-3-5-7-12)23-17(20-11)22-13-8-9-15(24)14(18)10-13/h8-10,12,24H,2-7H2,1H3,(H2,19,20,21,22,23)
InChIKeyJOCYNNHCACDXFP-UHFFFAOYSA-N
XLogP3.90
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 71125999) is 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol is Cc1nc(Nc2ccc(O)c(F)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is JOCYNNHCACDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-11-19-16(21-12-6-4-2-3-5-7-12)23-17(20-11)22-13-8-9-15(24)14(18)10-13/h8-10,12,24H,2-7H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 331.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 71125999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).