8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid

C22H15ClF3NO3 — CID 10203191

IUPAC8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(CCc3ccc(C(F)(F)F)c(Cl)c3)ccc1O2
InChIInChI=1S/C22H15ClF3NO3/c23-16-10-12(6-8-15(16)22(24,25)26)4-5-13-7-9-18-17(11-13)27-20-14(21(28)29)2-1-3-19(20)30-18/h1-3,6-11,27H,4-5H2,(H,28,29)
InChIKeyZKSNKSFLHMZEOB-UHFFFAOYSA-N
MW433.81 g/mol
LogP6.69
Rot. Bonds4

About 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid

8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 10203191) has the molecular formula C22H15ClF3NO3 and a molecular weight of 433.81 g/mol. Its IUPAC name is 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID10203191
Molecular FormulaC22H15ClF3NO3
Molecular Weight433.81 g/mol
Exact Mass433.07
IUPAC Name8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(CCc3ccc(C(F)(F)F)c(Cl)c3)ccc1O2
InChIInChI=1S/C22H15ClF3NO3/c23-16-10-12(6-8-15(16)22(24,25)26)4-5-13-7-9-18-17(11-13)27-20-14(21(28)29)2-1-3-19(20)30-18/h1-3,6-11,27H,4-5H2,(H,28,29)
InChIKeyZKSNKSFLHMZEOB-UHFFFAOYSA-N
XLogP6.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10221728
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 10117509
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 145433545

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid (CID 10203191) is 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid is O=C(O)c1cccc2c1Nc1cc(CCc3ccc(C(F)(F)F)c(Cl)c3)ccc1O2.
What is the InChIKey of 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is ZKSNKSFLHMZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO3/c23-16-10-12(6-8-15(16)22(24,25)26)4-5-13-7-9-18-17(11-13)27-20-14(21(28)29)2-1-3-19(20)30-18/h1-3,6-11,27H,4-5H2,(H,28,29).
What are the key properties of 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid?
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 433.81 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10203191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).