2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one

C25H16ClF6N5O3 — CID 159931901

IUPAC2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESFC(F)(F)c1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=c1[nH]c(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C9H4ClF3N2.C9H5F3N2O.C7H7NO2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13;10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,(H,13,14,15);1-4H,8H2,(H,9,10)
InChIKeyNZTCMGGHQCJRTG-UHFFFAOYSA-N
MW583.88 g/mol
LogP6.21
Rot. Bonds1

About 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one

2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 159931901) has the molecular formula C25H16ClF6N5O3 and a molecular weight of 583.88 g/mol. Its IUPAC name is 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID159931901
Molecular FormulaC25H16ClF6N5O3
Molecular Weight583.88 g/mol
Exact Mass583.08
IUPAC Name2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESFC(F)(F)c1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=c1[nH]c(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C9H4ClF3N2.C9H5F3N2O.C7H7NO2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13;10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,(H,13,14,15);1-4H,8H2,(H,9,10)
InChIKeyNZTCMGGHQCJRTG-UHFFFAOYSA-N
XLogP6.21
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.88
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one (CID 159931901) is 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one is FC(F)(F)c1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=c1[nH]c(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is NZTCMGGHQCJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2.C9H5F3N2O.C7H7NO2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13;10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,(H,13,14,15);1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one?
2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 583.88 g/mol, XLogP of 6.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 159931901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).