2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione

C35H18Cl3F12N7O5 — CID 158986791

IUPAC2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESFC(F)(F)c1cccc2c(Cl)nc(Cl)nc12.Nc1c(C(=O)O)cccc1C(F)(F)F.O=c1[nH]c(=O)c2cccc(C(F)(F)F)c2[nH]1.O=c1[nH]c(Cl)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C9H3Cl2F3N2.C9H4ClF3N2O.C9H5F3N2O2.C8H6F3NO2/c10-7-4-2-1-3-5(9(12,13)14)6(4)15-8(11)16-7;10-8-14-6-4(7(16)15-8)2-1-3-5(6)9(11,12)13;10-9(11,12)5-3-1-2-4-6(5)13-8(16)14-7(4)15;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H;1-3H,(H,14,15,16);1-3H,(H2,13,14,15,16);1-3H,12H2,(H,13,14)
InChIKeyJPQYQVHIUSFJIA-UHFFFAOYSA-N
MW950.91 g/mol
LogP9.77
Rot. Bonds1

About 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione

2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 158986791) has the molecular formula C35H18Cl3F12N7O5 and a molecular weight of 950.91 g/mol. Its IUPAC name is 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID158986791
Molecular FormulaC35H18Cl3F12N7O5
Molecular Weight950.91 g/mol
Exact Mass949.02
IUPAC Name2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESFC(F)(F)c1cccc2c(Cl)nc(Cl)nc12.Nc1c(C(=O)O)cccc1C(F)(F)F.O=c1[nH]c(=O)c2cccc(C(F)(F)F)c2[nH]1.O=c1[nH]c(Cl)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C9H3Cl2F3N2.C9H4ClF3N2O.C9H5F3N2O2.C8H6F3NO2/c10-7-4-2-1-3-5(9(12,13)14)6(4)15-8(11)16-7;10-8-14-6-4(7(16)15-8)2-1-3-5(6)9(11,12)13;10-9(11,12)5-3-1-2-4-6(5)13-8(16)14-7(4)15;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H;1-3H,(H,14,15,16);1-3H,(H2,13,14,15,16);1-3H,12H2,(H,13,14)
InChIKeyJPQYQVHIUSFJIA-UHFFFAOYSA-N
XLogP9.77
TPSA200.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.91
LogP ≤ 59.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 158986791) is 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione is FC(F)(F)c1cccc2c(Cl)nc(Cl)nc12.Nc1c(C(=O)O)cccc1C(F)(F)F.O=c1[nH]c(=O)c2cccc(C(F)(F)F)c2[nH]1.O=c1[nH]c(Cl)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is JPQYQVHIUSFJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F3N2.C9H4ClF3N2O.C9H5F3N2O2.C8H6F3NO2/c10-7-4-2-1-3-5(9(12,13)14)6(4)15-8(11)16-7;10-8-14-6-4(7(16)15-8)2-1-3-5(6)9(11,12)13;10-9(11,12)5-3-1-2-4-6(5)13-8(16)14-7(4)15;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H;1-3H,(H,14,15,16);1-3H,(H2,13,14,15,16);1-3H,12H2,(H,13,14).
What are the key properties of 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 950.91 g/mol, XLogP of 9.77, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(trifluoromethyl)benzoic acid;2-chloro-8-(trifluoromethyl)-3H-quinazolin-4-one;2,4-dichloro-8-(trifluoromethyl)quinazoline;8-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158986791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).