8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid

C20H11ClF3NO3 — CID 10111954

IUPAC8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(-c3ccc(C(F)(F)F)c(Cl)c3)ccc1O2
InChIInChI=1S/C20H11ClF3NO3/c21-14-8-10(4-6-13(14)20(22,23)24)11-5-7-16-15(9-11)25-18-12(19(26)27)2-1-3-17(18)28-16/h1-9,25H,(H,26,27)
InChIKeyMJDLXTMCDBPOEI-UHFFFAOYSA-N
MW405.76 g/mol
LogP6.57
Rot. Bonds2

About 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid

8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 10111954) has the molecular formula C20H11ClF3NO3 and a molecular weight of 405.76 g/mol. Its IUPAC name is 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID10111954
Molecular FormulaC20H11ClF3NO3
Molecular Weight405.76 g/mol
Exact Mass405.04
IUPAC Name8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(-c3ccc(C(F)(F)F)c(Cl)c3)ccc1O2
InChIInChI=1S/C20H11ClF3NO3/c21-14-8-10(4-6-13(14)20(22,23)24)11-5-7-16-15(9-11)25-18-12(19(26)27)2-1-3-17(18)28-16/h1-9,25H,(H,26,27)
InChIKeyMJDLXTMCDBPOEI-UHFFFAOYSA-N
XLogP6.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid (CID 10111954) is 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid is O=C(O)c1cccc2c1Nc1cc(-c3ccc(C(F)(F)F)c(Cl)c3)ccc1O2.
What is the InChIKey of 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is MJDLXTMCDBPOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3NO3/c21-14-8-10(4-6-13(14)20(22,23)24)11-5-7-16-15(9-11)25-18-12(19(26)27)2-1-3-17(18)28-16/h1-9,25H,(H,26,27).
What are the key properties of 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid?
8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 405.76 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-4-(trifluoromethyl)phenyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10111954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).