4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol

C19H18F3N3O — CID 5330925

IUPAC4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-4-7-13(26)8-5-11)6-9-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
InChIKeyLTQLIQSYQBQFSO-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.23
Rot. Bonds2

About 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol

4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol (PubChem CID 5330925) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol.

Molecular Properties

Compound Name4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
PubChem CID5330925
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-4-7-13(26)8-5-11)6-9-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
InChIKeyLTQLIQSYQBQFSO-UHFFFAOYSA-N
XLogP5.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The IUPAC name of 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol (CID 5330925) is 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol.
What is the SMILES notation for 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The canonical SMILES for 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol is CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(O)cc3)cc12.
What is the InChIKey of 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The InChIKey is LTQLIQSYQBQFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-4-7-13(26)8-5-11)6-9-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25).
What are the key properties of 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol has a molecular weight of 361.37 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol is sourced from PubChem (CID 5330925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).