7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid

C21H13ClF3NO3 — CID 10223854

IUPAC7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1ccc(Cc3ccc(C(F)(F)F)c(Cl)c3)cc1O2
InChIInChI=1S/C21H13ClF3NO3/c22-15-9-11(4-6-14(15)21(23,24)25)8-12-5-7-16-18(10-12)29-17-3-1-2-13(20(27)28)19(17)26-16/h1-7,9-10,26H,8H2,(H,27,28)
InChIKeyWCTJEURBWWZXIL-UHFFFAOYSA-N
MW419.79 g/mol
LogP6.50
Rot. Bonds3

About 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid

7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 10223854) has the molecular formula C21H13ClF3NO3 and a molecular weight of 419.79 g/mol. Its IUPAC name is 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID10223854
Molecular FormulaC21H13ClF3NO3
Molecular Weight419.79 g/mol
Exact Mass419.05
IUPAC Name7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1ccc(Cc3ccc(C(F)(F)F)c(Cl)c3)cc1O2
InChIInChI=1S/C21H13ClF3NO3/c22-15-9-11(4-6-14(15)21(23,24)25)8-12-5-7-16-18(10-12)29-17-3-1-2-13(20(27)28)19(17)26-16/h1-7,9-10,26H,8H2,(H,27,28)
InChIKeyWCTJEURBWWZXIL-UHFFFAOYSA-N
XLogP6.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.79
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10221728
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031949
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032098
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721

Frequently Asked Questions

What is the IUPAC name of 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid (CID 10223854) is 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid is O=C(O)c1cccc2c1Nc1ccc(Cc3ccc(C(F)(F)F)c(Cl)c3)cc1O2.
What is the InChIKey of 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is WCTJEURBWWZXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO3/c22-15-9-11(4-6-14(15)21(23,24)25)8-12-5-7-16-18(10-12)29-17-3-1-2-13(20(27)28)19(17)26-16/h1-7,9-10,26H,8H2,(H,27,28).
What are the key properties of 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid?
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 419.79 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10223854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).