3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide

C18H14F3N3O — CID 66685593

IUPAC3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
SMILESC[C@@H](c1nncc2cc(-c3cccc(C(N)=O)c3)ccc12)C(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-15-6-5-12(8-14(15)9-23-24-16)11-3-2-4-13(7-11)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyOTLZWEZUXAPLMU-JTQLQIEISA-N
MW345.32 g/mol
LogP4.06
Rot. Bonds3

About 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide

3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide (PubChem CID 66685593) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide.

Molecular Properties

Compound Name3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
PubChem CID66685593
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
SMILESC[C@@H](c1nncc2cc(-c3cccc(C(N)=O)c3)ccc12)C(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-15-6-5-12(8-14(15)9-23-24-16)11-3-2-4-13(7-11)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyOTLZWEZUXAPLMU-JTQLQIEISA-N
XLogP4.06
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The IUPAC name of 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide (CID 66685593) is 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide.
What is the SMILES notation for 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The canonical SMILES for 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide is C[C@@H](c1nncc2cc(-c3cccc(C(N)=O)c3)ccc12)C(F)(F)F.
What is the InChIKey of 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The InChIKey is OTLZWEZUXAPLMU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-15-6-5-12(8-14(15)9-23-24-16)11-3-2-4-13(7-11)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1.
What are the key properties of 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide has a molecular weight of 345.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide is sourced from PubChem (CID 66685593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).