3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid

C16H16F4N2O3S — CID 175346300

IUPAC3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESCc1csc(-c2ccc(OCC(=CF)CN)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN2OS.C2HF3O2/c1-10-9-19-14(17-10)12-2-4-13(5-3-12)18-8-11(6-15)7-16;3-2(4,5)1(6)7/h2-6,9H,7-8,16H2,1H3;(H,6,7)
InChIKeyBNCXYLNAHLLOQW-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.94
Rot. Bonds5

About 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid

3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 175346300) has the molecular formula C16H16F4N2O3S and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid
PubChem CID175346300
Molecular FormulaC16H16F4N2O3S
Molecular Weight392.37 g/mol
Exact Mass392.08
IUPAC Name3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESCc1csc(-c2ccc(OCC(=CF)CN)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN2OS.C2HF3O2/c1-10-9-19-14(17-10)12-2-4-13(5-3-12)18-8-11(6-15)7-16;3-2(4,5)1(6)7/h2-6,9H,7-8,16H2,1H3;(H,6,7)
InChIKeyBNCXYLNAHLLOQW-UHFFFAOYSA-N
XLogP3.94
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(E)-3-fluoro-2-[[4-(4-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512161
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62040002
N-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123257
1-methoxy-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propan-2-one
CID 107508099
4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanehydrazide
CID 63570309
N-(4-bromophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123007
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
(E)-3-fluoro-2-[[4-(1-methyltetrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 137473553
N-[(2S)-butan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123252
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid (CID 175346300) is 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid is Cc1csc(-c2ccc(OCC(=CF)CN)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BNCXYLNAHLLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS.C2HF3O2/c1-10-9-19-14(17-10)12-2-4-13(5-3-12)18-8-11(6-15)7-16;3-2(4,5)1(6)7/h2-6,9H,7-8,16H2,1H3;(H,6,7).
What are the key properties of 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid?
3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 392.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175346300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).