3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

C9H13F3N2OS — CID 106923886

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nc(SC(CCN)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-7(3-4-13)9(10,11)12/h7H,3-4,13H2,1-2H3
InChIKeyDSOVXIHYVTVQKS-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.66
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 106923886) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
PubChem CID106923886
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nc(SC(CCN)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-7(3-4-13)9(10,11)12/h7H,3-4,13H2,1-2H3
InChIKeyDSOVXIHYVTVQKS-UHFFFAOYSA-N
XLogP2.66
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole-5-carbonitrile
CID 21850457
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
CID 150786910
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231029
N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231030
5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155231033
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231151
N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231152
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-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 71917028
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106372988
2-(2-Bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921037

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (CID 106923886) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is Cc1nc(SC(CCN)C(F)(F)F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is DSOVXIHYVTVQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-7(3-4-13)9(10,11)12/h7H,3-4,13H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 106923886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).