2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride

C25H23ClF3N3 — CID 2790095

IUPAC2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
SMILESCC(C)(C)c1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1.Cl
InChIInChI=1S/C25H22F3N3.ClH/c1-24(2,3)17-13-11-16(12-14-17)22-30-21-10-5-4-9-20(21)23(31-22)29-19-8-6-7-18(15-19)25(26,27)28;/h4-15H,1-3H3,(H,29,30,31);1H
InChIKeyDPSFBOSUSUPKJR-UHFFFAOYSA-N
MW457.93 g/mol
LogP7.78
Rot. Bonds3

About 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride

2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride (PubChem CID 2790095) has the molecular formula C25H23ClF3N3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
PubChem CID2790095
Molecular FormulaC25H23ClF3N3
Molecular Weight457.93 g/mol
Exact Mass457.15
IUPAC Name2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
SMILESCC(C)(C)c1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1.Cl
InChIInChI=1S/C25H22F3N3.ClH/c1-24(2,3)17-13-11-16(12-14-17)22-30-21-10-5-4-9-20(21)23(31-22)29-19-8-6-7-18(15-19)25(26,27)28;/h4-15H,1-3H3,(H,29,30,31);1H
InChIKeyDPSFBOSUSUPKJR-UHFFFAOYSA-N
XLogP7.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.93
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434800
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)quinazolin-4-amine
CID 7728865
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine
CID 155538501
2-(4-fluorophenyl)-N-(4-methylphenyl)quinazolin-4-amine
CID 135058525
1-[4-methylsulfonyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
CID 167993363
4-N-(1H-indazol-5-yl)-2-N-[3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 68702577
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549
3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
CID 172913760
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 121284743

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride (CID 2790095) is 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride is CC(C)(C)c1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1.Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The InChIKey is DPSFBOSUSUPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3.ClH/c1-24(2,3)17-13-11-16(12-14-17)22-30-21-10-5-4-9-20(21)23(31-22)29-19-8-6-7-18(15-19)25(26,27)28;/h4-15H,1-3H3,(H,29,30,31);1H.
What are the key properties of 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride has a molecular weight of 457.93 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 2790095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).