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

C12H12ClF3N2O — CID 24968257

IUPAC(4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(C(F)(F)F)c2Cl)CO1
InChIInChI=1S/C12H12ClF3N2O/c13-10-7(2-1-3-9(10)12(14,15)16)4-5-8-6-19-11(17)18-8/h1-3,8H,4-6H2,(H2,17,18)/t8-/m0/s1
InChIKeyQQAWGMUPFNGKIF-QMMMGPOBSA-N
MW292.69 g/mol
LogP3.00
Rot. Bonds3

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

(4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24968257) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24968257
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name(4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(C(F)(F)F)c2Cl)CO1
InChIInChI=1S/C12H12ClF3N2O/c13-10-7(2-1-3-9(10)12(14,15)16)4-5-8-6-19-11(17)18-8/h1-3,8H,4-6H2,(H2,17,18)/t8-/m0/s1
InChIKeyQQAWGMUPFNGKIF-QMMMGPOBSA-N
XLogP3.00
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24968257) is (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2cccc(C(F)(F)F)c2Cl)CO1.
What is the InChIKey of (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is QQAWGMUPFNGKIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-10-7(2-1-3-9(10)12(14,15)16)4-5-8-6-19-11(17)18-8/h1-3,8H,4-6H2,(H2,17,18)/t8-/m0/s1.
What are the key properties of (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 292.69 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24968257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).