2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol

C17H14F3N3O — CID 169259782

IUPAC2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol
SMILESOCCNc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)16(23-22-15)21-9-10-24/h1-8,24H,9-10H2,(H,21,23)
InChIKeyLRRQIXCNUMVISM-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.72
Rot. Bonds4

About 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol

2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol (PubChem CID 169259782) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol
PubChem CID169259782
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol
SMILESOCCNc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)16(23-22-15)21-9-10-24/h1-8,24H,9-10H2,(H,21,23)
InChIKeyLRRQIXCNUMVISM-UHFFFAOYSA-N
XLogP3.72
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol?
The IUPAC name of 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol (CID 169259782) is 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol is OCCNc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol?
The InChIKey is LRRQIXCNUMVISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)16(23-22-15)21-9-10-24/h1-8,24H,9-10H2,(H,21,23).
What are the key properties of 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol?
2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol has a molecular weight of 333.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]ethanol is sourced from PubChem (CID 169259782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).