N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine

C16H11ClF3N3 — CID 6400984

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine
SMILESCc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H11ClF3N3/c1-9-11-4-2-3-5-12(11)15(23-22-9)21-10-6-7-14(17)13(8-10)16(18,19)20/h2-8H,1H3,(H,21,23)
InChIKeyREWVTHWGOFZZCE-UHFFFAOYSA-N
MW337.73 g/mol
LogP5.35
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine (PubChem CID 6400984) has the molecular formula C16H11ClF3N3 and a molecular weight of 337.73 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine
PubChem CID6400984
Molecular FormulaC16H11ClF3N3
Molecular Weight337.73 g/mol
Exact Mass337.06
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine
SMILESCc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H11ClF3N3/c1-9-11-4-2-3-5-12(11)15(23-22-9)21-10-6-7-14(17)13(8-10)16(18,19)20/h2-8H,1H3,(H,21,23)
InChIKeyREWVTHWGOFZZCE-UHFFFAOYSA-N
XLogP5.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine (CID 6400984) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine is Cc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine?
The InChIKey is REWVTHWGOFZZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3/c1-9-11-4-2-3-5-12(11)15(23-22-9)21-10-6-7-14(17)13(8-10)16(18,19)20/h2-8H,1H3,(H,21,23).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine has a molecular weight of 337.73 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylphthalazin-1-amine is sourced from PubChem (CID 6400984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).