2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine

C17H14F6N2OS — CID 141063306

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine
SMILESCc1ccsc1C1C=C(N)ON1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F6N2OS/c1-9-2-3-27-15(9)13-7-14(24)26-25(13)8-10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h2-7,13H,8,24H2,1H3
InChIKeyWVJKEDFEFXJUSR-UHFFFAOYSA-N
MW408.37 g/mol
LogP5.38
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine (PubChem CID 141063306) has the molecular formula C17H14F6N2OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine
PubChem CID141063306
Molecular FormulaC17H14F6N2OS
Molecular Weight408.37 g/mol
Exact Mass408.07
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine
SMILESCc1ccsc1C1C=C(N)ON1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F6N2OS/c1-9-2-3-27-15(9)13-7-14(24)26-25(13)8-10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h2-7,13H,8,24H2,1H3
InChIKeyWVJKEDFEFXJUSR-UHFFFAOYSA-N
XLogP5.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine with MolForge

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Related Compounds

3-(5-methylthiophen-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063213
2-[(3,4-difluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine
CID 141063248
3-(5-bromothiophen-2-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063315
3-(5-ethylthiophen-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063354
3-(5-ethylthiophen-2-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063375
3-(5-bromothiophen-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063399
2-[(3,4-difluorophenyl)methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine
CID 141063401
3-(3-methylthiophen-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063431
3-(3-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063475
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-ethylthiophen-2-yl)-3H-1,2-oxazol-5-amine
CID 141063477
3-(5-chlorothiophen-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-oxazol-5-amine
CID 141063492
2-[(3,4-difluorophenyl)methyl]-3-(5-ethylthiophen-2-yl)-3H-1,2-oxazol-5-amine
CID 141063496

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine (CID 141063306) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine is Cc1ccsc1C1C=C(N)ON1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine?
The InChIKey is WVJKEDFEFXJUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2OS/c1-9-2-3-27-15(9)13-7-14(24)26-25(13)8-10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h2-7,13H,8,24H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine has a molecular weight of 408.37 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-3H-1,2-oxazol-5-amine is sourced from PubChem (CID 141063306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).