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

C18H14F3N3O — CID 66675642

IUPAC2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
SMILESC[C@@H](c1nncc2cc(-c3ccccc3C(N)=O)ccc12)C(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-14-7-6-11(8-12(14)9-23-24-16)13-4-2-3-5-15(13)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyOOVDBGZXERVBAM-JTQLQIEISA-N
MW345.32 g/mol
LogP4.06
Rot. Bonds3

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

2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide (PubChem CID 66675642) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide.

Molecular Properties

Compound Name2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
PubChem CID66675642
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
SMILESC[C@@H](c1nncc2cc(-c3ccccc3C(N)=O)ccc12)C(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-14-7-6-11(8-12(14)9-23-24-16)13-4-2-3-5-15(13)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyOOVDBGZXERVBAM-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 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The IUPAC name of 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide (CID 66675642) is 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide.
What is the SMILES notation for 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The canonical SMILES for 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide is C[C@@H](c1nncc2cc(-c3ccccc3C(N)=O)ccc12)C(F)(F)F.
What is the InChIKey of 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
The InChIKey is OOVDBGZXERVBAM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-10(18(19,20)21)16-14-7-6-11(8-12(14)9-23-24-16)13-4-2-3-5-15(13)17(22)25/h2-10H,1H3,(H2,22,25)/t10-/m0/s1.
What are the key properties of 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide?
2-[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 2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide is sourced from PubChem (CID 66675642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).