N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H13F3N2OS — CID 106372988

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nc(CNCCSC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)5-13-3-4-16-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyKJSXLCXCYDVAJS-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.63
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106372988) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106372988
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nc(CNCCSC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)5-13-3-4-16-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyKJSXLCXCYDVAJS-UHFFFAOYSA-N
XLogP2.63
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-Dimethyl-1,3-Oxazol-2-Yl)Methanamine
CID 28293489
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47360646
4,5-Dimethyl-2-(1,4-thiazepan-4-ylmethyl)-1,3-oxazole
CID 84590606
N-methyl-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanamine
CID 123495794
N-tert-butylsulfanyl-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanamine
CID 167064875
2-[4-(difluoromethyl)-5-methyl-1,3-oxazol-2-yl]-N-methylpropan-2-amine
CID 170133718
Butan-2-yl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylamino]-oxidosulfanium
CID 175955286
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 47025888
2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
CID 56826249
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 60972922
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226435
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827520

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106372988) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1nc(CNCCSC(F)(F)F)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is KJSXLCXCYDVAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)5-13-3-4-16-9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 254.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106372988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).