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

C14H15F3N2OS — CID 106927103

IUPAC1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1coc(Sc2ccc(CC(C)N)cc2C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2OS/c1-8(18)5-10-3-4-12(11(6-10)14(15,16)17)21-13-19-9(2)7-20-13/h3-4,6-8H,5,18H2,1-2H3
InChIKeySIMPSZVLEMVILE-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.04
Rot. Bonds4

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

1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 106927103) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID106927103
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1coc(Sc2ccc(CC(C)N)cc2C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2OS/c1-8(18)5-10-3-4-12(11(6-10)14(15,16)17)21-13-19-9(2)7-20-13/h3-4,6-8H,5,18H2,1-2H3
InChIKeySIMPSZVLEMVILE-UHFFFAOYSA-N
XLogP4.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine (CID 106927103) is 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine is Cc1coc(Sc2ccc(CC(C)N)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is SIMPSZVLEMVILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-8(18)5-10-3-4-12(11(6-10)14(15,16)17)21-13-19-9(2)7-20-13/h3-4,6-8H,5,18H2,1-2H3.
What are the key properties of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine?
1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 316.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 106927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).