pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate

C19H18F3NO2S — CID 150049651

IUPACpentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
SMILESCCCCCOC(=O)N1c2ccccc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H18F3NO2S/c1-2-3-6-11-25-18(24)23-14-7-4-5-8-16(14)26-17-12-13(19(20,21)22)9-10-15(17)23/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyDLALGAKTGXAYEO-UHFFFAOYSA-N
MW381.42 g/mol
LogP6.63
Rot. Bonds4

About pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate

pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate (PubChem CID 150049651) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate.

Molecular Properties

Compound Namepentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
PubChem CID150049651
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Namepentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
SMILESCCCCCOC(=O)N1c2ccccc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H18F3NO2S/c1-2-3-6-11-25-18(24)23-14-7-4-5-8-16(14)26-17-12-13(19(20,21)22)9-10-15(17)23/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyDLALGAKTGXAYEO-UHFFFAOYSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 72945530
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
CID 21440917
ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate
CID 118595869
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146

Frequently Asked Questions

What is the IUPAC name of pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate?
The IUPAC name of pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate (CID 150049651) is pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate.
What is the SMILES notation for pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate?
The canonical SMILES for pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate is CCCCCOC(=O)N1c2ccccc2Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate?
The InChIKey is DLALGAKTGXAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-2-3-6-11-25-18(24)23-14-7-4-5-8-16(14)26-17-12-13(19(20,21)22)9-10-15(17)23/h4-5,7-10,12H,2-3,6,11H2,1H3.
What are the key properties of pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate?
pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate has a molecular weight of 381.42 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate is sourced from PubChem (CID 150049651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).