(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine

C19H17ClF3N3O — CID 174683972

IUPAC(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](C=Cc2ccc(NC(c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1
InChIInChI=1S/C19H17ClF3N3O/c20-14-6-4-13(5-7-14)17(19(21,22)23)25-15-8-1-12(2-9-15)3-10-16-11-27-18(24)26-16/h1-10,16-17,25H,11H2,(H2,24,26)/t16-,17?/m0/s1
InChIKeyDZNZKIALCWDSIH-BHWOMJMDSA-N
MW395.81 g/mol
LogP4.78
Rot. Bonds5

About (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 174683972) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID174683972
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](C=Cc2ccc(NC(c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1
InChIInChI=1S/C19H17ClF3N3O/c20-14-6-4-13(5-7-14)17(19(21,22)23)25-15-8-1-12(2-9-15)3-10-16-11-27-18(24)26-16/h1-10,16-17,25H,11H2,(H2,24,26)/t16-,17?/m0/s1
InChIKeyDZNZKIALCWDSIH-BHWOMJMDSA-N
XLogP4.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 174683972) is (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](C=Cc2ccc(NC(c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is DZNZKIALCWDSIH-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c20-14-6-4-13(5-7-14)17(19(21,22)23)25-15-8-1-12(2-9-15)3-10-16-11-27-18(24)26-16/h1-10,16-17,25H,11H2,(H2,24,26)/t16-,17?/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 395.81 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 174683972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).