2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine

C9H13F3N2OS — CID 106923913

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nc(SCC(CN)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,3-4,13H2,1-2H3
InChIKeyGPWQEUNTNTWLAY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.52
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 106923913) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID106923913
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nc(SCC(CN)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,3-4,13H2,1-2H3
InChIKeyGPWQEUNTNTWLAY-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropan-1-amine
CID 106923898
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylbutan-2-amine
CID 106927874
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 106927931
2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921044
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,3-dimethylbutan-2-ol
CID 106923627
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-1-(4-methylphenyl)ethanamine
CID 106927853
1-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927993
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 106928061
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpentan-2-amine
CID 106927844
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]methanamine
CID 106926807
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106927882
propan-2-yl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 103607414

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (CID 106923913) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is Cc1nc(SCC(CN)C(F)(F)F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is GPWQEUNTNTWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,3-4,13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 106923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).