N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C18H16F3N3 — CID 170158881

IUPACN-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c(C(C)Nc2nncc3ccccc23)cccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3/c1-11-14(8-5-9-16(11)18(19,20)21)12(2)23-17-15-7-4-3-6-13(15)10-22-24-17/h3-10,12H,1-2H3,(H,23,24)
InChIKeyMLOXXFZLYSHBNK-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.13
Rot. Bonds3

About N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 170158881) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID170158881
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC NameN-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c(C(C)Nc2nncc3ccccc23)cccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3/c1-11-14(8-5-9-16(11)18(19,20)21)12(2)23-17-15-7-4-3-6-13(15)10-22-24-17/h3-10,12H,1-2H3,(H,23,24)
InChIKeyMLOXXFZLYSHBNK-UHFFFAOYSA-N
XLogP5.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]phthalazin-1-amine
CID 175744236
7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156527243
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinolin-4-amine
CID 175944503
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 174191129
N-(1-pyridin-3-ylethyl)phthalazin-1-amine
CID 43396321
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526649
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485
2-chloro-7-methoxy-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phenylmethoxyquinazolin-4-amine
CID 175375942
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 170158881) is N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c(C(C)Nc2nncc3ccccc23)cccc1C(F)(F)F.
What is the InChIKey of N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is MLOXXFZLYSHBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-11-14(8-5-9-16(11)18(19,20)21)12(2)23-17-15-7-4-3-6-13(15)10-22-24-17/h3-10,12H,1-2H3,(H,23,24).
What are the key properties of N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 331.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 170158881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).