3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol

C22H18F3NOS — CID 135065320

IUPAC3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
SMILESCc1cc(O)c(N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c(C)c1C
InChIInChI=1S/C22H18F3NOS/c1-12-10-18(27)21(14(3)13(12)2)26-16-6-4-5-7-19(16)28-20-9-8-15(11-17(20)26)22(23,24)25/h4-11,27H,1-3H3
InChIKeyOSPXBESASOCMEQ-UHFFFAOYSA-N
MW401.45 g/mol
LogP7.27
Rot. Bonds1

About 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol

3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol (PubChem CID 135065320) has the molecular formula C22H18F3NOS and a molecular weight of 401.45 g/mol. Its IUPAC name is 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol.

Molecular Properties

Compound Name3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
PubChem CID135065320
Molecular FormulaC22H18F3NOS
Molecular Weight401.45 g/mol
Exact Mass401.11
IUPAC Name3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
SMILESCc1cc(O)c(N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c(C)c1C
InChIInChI=1S/C22H18F3NOS/c1-12-10-18(27)21(14(3)13(12)2)26-16-6-4-5-7-19(16)28-20-9-8-15(11-17(20)26)22(23,24)25/h4-11,27H,1-3H3
InChIKeyOSPXBESASOCMEQ-UHFFFAOYSA-N
XLogP7.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol?
The IUPAC name of 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol (CID 135065320) is 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol.
What is the SMILES notation for 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol?
The canonical SMILES for 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol is Cc1cc(O)c(N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol?
The InChIKey is OSPXBESASOCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NOS/c1-12-10-18(27)21(14(3)13(12)2)26-16-6-4-5-7-19(16)28-20-9-8-15(11-17(20)26)22(23,24)25/h4-11,27H,1-3H3.
What are the key properties of 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol?
3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol has a molecular weight of 401.45 g/mol, XLogP of 7.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol is sourced from PubChem (CID 135065320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).