4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one

C16H11ClF3N3O2 — CID 58447211

IUPAC4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C16H11ClF3N3O2/c17-14-13-7-10(4-5-12(13)15(24)23-22-14)21-8-9-2-1-3-11(6-9)25-16(18,19)20/h1-7,21H,8H2,(H,23,24)
InChIKeyXLWBDKDAXGKDDQ-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.09
Rot. Bonds4

About 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one

4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 58447211) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID58447211
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C16H11ClF3N3O2/c17-14-13-7-10(4-5-12(13)15(24)23-22-14)21-8-9-2-1-3-11(6-9)25-16(18,19)20/h1-7,21H,8H2,(H,23,24)
InChIKeyXLWBDKDAXGKDDQ-UHFFFAOYSA-N
XLogP4.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
CID 67416695
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
5-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 103824040
4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
CID 59743135
3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 18922802
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
3-[[(1-chloro-4-oxo-3H-phthalazin-6-yl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59743107
6-oxo-3-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyridazine-5-carboxamide
CID 59017983
4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one
CID 24946160
2-ethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104393
9-[(3-fluorophenyl)methylamino]-5H-benzo[c][1,8]naphthyridin-6-one
CID 58167977

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one (CID 58447211) is 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is XLWBDKDAXGKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c17-14-13-7-10(4-5-12(13)15(24)23-22-14)21-8-9-2-1-3-11(6-9)25-16(18,19)20/h1-7,21H,8H2,(H,23,24).
What are the key properties of 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 369.73 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 58447211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).