2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one

C18H19F3N2OS — CID 59485275

IUPAC2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one
SMILESCCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2c(s1)CCCCC2
InChIInChI=1S/C18H19F3N2OS/c1-2-23(13-10-8-12(9-11-13)18(19,20)21)17-22-16(24)14-6-4-3-5-7-15(14)25-17/h8-11H,2-7H2,1H3
InChIKeyKRPXCIPJOJNGKY-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.95
Rot. Bonds3

About 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one

2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one (PubChem CID 59485275) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one.

Molecular Properties

Compound Name2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one
PubChem CID59485275
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one
SMILESCCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2c(s1)CCCCC2
InChIInChI=1S/C18H19F3N2OS/c1-2-23(13-10-8-12(9-11-13)18(19,20)21)17-22-16(24)14-6-4-3-5-7-15(14)25-17/h8-11H,2-7H2,1H3
InChIKeyKRPXCIPJOJNGKY-UHFFFAOYSA-N
XLogP4.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one?
The IUPAC name of 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one (CID 59485275) is 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one.
What is the SMILES notation for 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one?
The canonical SMILES for 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one is CCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2c(s1)CCCCC2.
What is the InChIKey of 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one?
The InChIKey is KRPXCIPJOJNGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-2-23(13-10-8-12(9-11-13)18(19,20)21)17-22-16(24)14-6-4-3-5-7-15(14)25-17/h8-11H,2-7H2,1H3.
What are the key properties of 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one?
2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one has a molecular weight of 368.42 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-(trifluoromethyl)anilino]-6,7,8,9-tetrahydro-5H-cyclohepta[e][1,3]thiazin-4-one is sourced from PubChem (CID 59485275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).