2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid

C16H9F3N2O2 — CID 90410657

IUPAC2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C16H9F3N2O2/c17-16(18,19)10-5-3-4-9(8-10)14-20-12-7-2-1-6-11(12)13(21-14)15(22)23/h1-8H,(H,22,23)
InChIKeyGRFBXCYEWPGNGJ-UHFFFAOYSA-N
MW318.25 g/mol
LogP4.01
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid

2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid (PubChem CID 90410657) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
PubChem CID90410657
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C16H9F3N2O2/c17-16(18,19)10-5-3-4-9(8-10)14-20-12-7-2-1-6-11(12)13(21-14)15(22)23/h1-8H,(H,22,23)
InChIKeyGRFBXCYEWPGNGJ-UHFFFAOYSA-N
XLogP4.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(trifluoromethyl)phenyl]quinoline-2-carboxylic acid
CID 154248063
2-(3-ethylphenyl)quinazoline-4-carboxylic acid
CID 159702981
2-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethanol
CID 56692563
2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
CID 155568122
methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 123253301
3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
CID 22764372
3-amino-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 176686122
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117130740
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
3-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 154462477
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid (CID 90410657) is 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid is O=C(O)c1nc(-c2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid?
The InChIKey is GRFBXCYEWPGNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c17-16(18,19)10-5-3-4-9(8-10)14-20-12-7-2-1-6-11(12)13(21-14)15(22)23/h1-8H,(H,22,23).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid is sourced from PubChem (CID 90410657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).