3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol

C25H18F3N3O — CID 146563683

IUPAC3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3
InChIKeyRDHFKESIRYMVKH-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.67
Rot. Bonds3

About 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol

3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 146563683) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
PubChem CID146563683
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC Name3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3
InChIKeyRDHFKESIRYMVKH-UHFFFAOYSA-N
XLogP5.67
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine
CID 16736016
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
2-methyl-6-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 115951717
2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol
CID 126763633
N-[(4-methoxy-3-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 43758496
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938631

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol (CID 146563683) is 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol is Cc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1.
What is the InChIKey of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is RDHFKESIRYMVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3.
What are the key properties of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 433.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 146563683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).