6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid

C19H13ClF3NO3 — CID 71556622

IUPAC6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid
SMILESCC(Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c1-10(19(21,22)23)27-17-16(18(25)26)15(11-5-3-2-4-6-11)13-9-12(20)7-8-14(13)24-17/h2-10H,1H3,(H,25,26)
InChIKeyYPIZTDSBKXHOQL-UHFFFAOYSA-N
MW395.76 g/mol
LogP5.58
Rot. Bonds4

About 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid

6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid (PubChem CID 71556622) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid
PubChem CID71556622
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Name6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid
SMILESCC(Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c1-10(19(21,22)23)27-17-16(18(25)26)15(11-5-3-2-4-6-11)13-9-12(20)7-8-14(13)24-17/h2-10H,1H3,(H,25,26)
InChIKeyYPIZTDSBKXHOQL-UHFFFAOYSA-N
XLogP5.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid (CID 71556622) is 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid is CC(Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C(F)(F)F.
What is the InChIKey of 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid?
The InChIKey is YPIZTDSBKXHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c1-10(19(21,22)23)27-17-16(18(25)26)15(11-5-3-2-4-6-11)13-9-12(20)7-8-14(13)24-17/h2-10H,1H3,(H,25,26).
What are the key properties of 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid?
6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid has a molecular weight of 395.76 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 71556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).