(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H13F3N2O — CID 24967547

IUPAC(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)9-4-1-8(2-5-9)3-6-10-7-18-11(16)17-10/h1-2,4-5,10H,3,6-7H2,(H2,16,17)/t10-/m0/s1
InChIKeyUITQMCYWWIPNQO-JTQLQIEISA-N
MW258.24 g/mol
LogP2.35
Rot. Bonds3

About (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24967547) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24967547
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)9-4-1-8(2-5-9)3-6-10-7-18-11(16)17-10/h1-2,4-5,10H,3,6-7H2,(H2,16,17)/t10-/m0/s1
InChIKeyUITQMCYWWIPNQO-JTQLQIEISA-N
XLogP2.35
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24967547) is (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is UITQMCYWWIPNQO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)9-4-1-8(2-5-9)3-6-10-7-18-11(16)17-10/h1-2,4-5,10H,3,6-7H2,(H2,16,17)/t10-/m0/s1.
What are the key properties of (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 258.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24967547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).