2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline

C16H12F3N3 — CID 137425224

IUPAC2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N
InChIInChI=1S/C16H12F3N3/c1-9-6-10(2-4-13(9)20)15-21-8-11-7-12(16(17,18)19)3-5-14(11)22-15/h2-8H,20H2,1H3
InChIKeyNURZTTAQSQUUHI-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.21
Rot. Bonds1

About 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline

2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline (PubChem CID 137425224) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
PubChem CID137425224
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N
InChIInChI=1S/C16H12F3N3/c1-9-6-10(2-4-13(9)20)15-21-8-11-7-12(16(17,18)19)3-5-14(11)22-15/h2-8H,20H2,1H3
InChIKeyNURZTTAQSQUUHI-UHFFFAOYSA-N
XLogP4.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamic acid
CID 137425160
N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 137434662
6-(trifluoromethyl)quinazolin-2-amine
CID 10584686
2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]aniline
CID 137425102
2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 23005194
N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
CID 137425130
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 139392520
1-(2-hydroxyethyl)-4-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-5-sulfonamide
CID 139392239
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 150786824
methyl 1-methyl-5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 137425297
2-(2-hydroxypropan-2-yl)-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392116
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 139392351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline?
The IUPAC name of 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline (CID 137425224) is 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline.
What is the SMILES notation for 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline?
The canonical SMILES for 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N.
What is the InChIKey of 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline?
The InChIKey is NURZTTAQSQUUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c1-9-6-10(2-4-13(9)20)15-21-8-11-7-12(16(17,18)19)3-5-14(11)22-15/h2-8H,20H2,1H3.
What are the key properties of 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline?
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline has a molecular weight of 303.29 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline is sourced from PubChem (CID 137425224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).