2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H13F3N2OS — CID 106925857

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1coc(SC(C)CNCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2OS/c1-6-4-15-8(14-6)16-7(2)3-13-5-9(10,11)12/h4,7,13H,3,5H2,1-2H3
InChIKeyBVRMNJNZKSYELZ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.62
Rot. Bonds5

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 106925857) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID106925857
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1coc(SC(C)CNCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2OS/c1-6-4-15-8(14-6)16-7(2)3-13-5-9(10,11)12/h4,7,13H,3,5H2,1-2H3
InChIKeyBVRMNJNZKSYELZ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 12993962
4-Methylthiomethyl-2-(3,4,4-trifluoro-3-butenylthio)oxazole
CID 12993973
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole
CID 21850590
4,4,4-Trifluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106921975
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-amine
CID 106922014
1,1,1-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentan-3-amine
CID 106922139
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
CID 106922916
4,4,4-Trifluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine
CID 106923846
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propan-1-amine
CID 106923871
2,2,2-trifluoro-N-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]ethanamine
CID 106925873
4-Methyl-2-(2,2,2-trifluoroethylsulfanyl)-1,3-oxazole
CID 131134559
3-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-(2,2,2-trifluoroethyl)azetidin-2-one
CID 138048457

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 106925857) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is Cc1coc(SC(C)CNCC(F)(F)F)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is BVRMNJNZKSYELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-6-4-15-8(14-6)16-7(2)3-13-5-9(10,11)12/h4,7,13H,3,5H2,1-2H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 106925857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).