4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

C17H9ClF4N2O2 — CID 58447327

IUPAC4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)c1ccc2c(=O)[nH]nc(Cl)c2c1
InChIInChI=1S/C17H9ClF4N2O2/c18-15-12-6-8(1-3-11(12)16(26)24-23-15)14(25)7-9-5-10(17(20,21)22)2-4-13(9)19/h1-6H,7H2,(H,24,26)
InChIKeyNUHZJNLXZGOEQV-UHFFFAOYSA-N
MW384.72 g/mol
LogP4.16
Rot. Bonds3

About 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (PubChem CID 58447327) has the molecular formula C17H9ClF4N2O2 and a molecular weight of 384.72 g/mol. Its IUPAC name is 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
PubChem CID58447327
Molecular FormulaC17H9ClF4N2O2
Molecular Weight384.72 g/mol
Exact Mass384.03
IUPAC Name4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)c1ccc2c(=O)[nH]nc(Cl)c2c1
InChIInChI=1S/C17H9ClF4N2O2/c18-15-12-6-8(1-3-11(12)16(26)24-23-15)14(25)7-9-5-10(17(20,21)22)2-4-13(9)19/h1-6H,7H2,(H,24,26)
InChIKeyNUHZJNLXZGOEQV-UHFFFAOYSA-N
XLogP4.16
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (CID 58447327) is 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is O=C(Cc1cc(C(F)(F)F)ccc1F)c1ccc2c(=O)[nH]nc(Cl)c2c1.
What is the InChIKey of 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The InChIKey is NUHZJNLXZGOEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N2O2/c18-15-12-6-8(1-3-11(12)16(26)24-23-15)14(25)7-9-5-10(17(20,21)22)2-4-13(9)19/h1-6H,7H2,(H,24,26).
What are the key properties of 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one has a molecular weight of 384.72 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58447327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).