4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine

C15H19F4N3OS — CID 138638585

IUPAC4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine
SMILESCOCCN(C)Cc1sc(N)nc1C1C=C(C(F)(F)F)C=C(F)C1
InChIInChI=1S/C15H19F4N3OS/c1-22(3-4-23-2)8-12-13(21-14(20)24-12)9-5-10(15(17,18)19)7-11(16)6-9/h5,7,9H,3-4,6,8H2,1-2H3,(H2,20,21)
InChIKeyQKXKKCPDRDRJJN-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.63
Rot. Bonds6

About 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine

4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine (PubChem CID 138638585) has the molecular formula C15H19F4N3OS and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine
PubChem CID138638585
Molecular FormulaC15H19F4N3OS
Molecular Weight365.40 g/mol
Exact Mass365.12
IUPAC Name4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine
SMILESCOCCN(C)Cc1sc(N)nc1C1C=C(C(F)(F)F)C=C(F)C1
InChIInChI=1S/C15H19F4N3OS/c1-22(3-4-23-2)8-12-13(21-14(20)24-12)9-5-10(15(17,18)19)7-11(16)6-9/h5,7,9H,3-4,6,8H2,1-2H3,(H2,20,21)
InChIKeyQKXKKCPDRDRJJN-UHFFFAOYSA-N
XLogP3.63
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine (CID 138638585) is 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine is COCCN(C)Cc1sc(N)nc1C1C=C(C(F)(F)F)C=C(F)C1.
What is the InChIKey of 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine?
The InChIKey is QKXKKCPDRDRJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3OS/c1-22(3-4-23-2)8-12-13(21-14(20)24-12)9-5-10(15(17,18)19)7-11(16)6-9/h5,7,9H,3-4,6,8H2,1-2H3,(H2,20,21).
What are the key properties of 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine?
4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine has a molecular weight of 365.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 138638585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).