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

C14H17F3N2O2 — CID 45100822

IUPAC(4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-2-11(7-10-8-20-13(18)19-10)21-12-5-3-9(4-6-12)14(15,16)17/h3-6,10-11H,2,7-8H2,1H3,(H2,18,19)/t10-,11-/m0/s1
InChIKeyRVPFDTKZDDSKCH-QWRGUYRKSA-N
MW302.30 g/mol
LogP2.97
Rot. Bonds5

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

(4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45100822) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45100822
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-2-11(7-10-8-20-13(18)19-10)21-12-5-3-9(4-6-12)14(15,16)17/h3-6,10-11H,2,7-8H2,1H3,(H2,18,19)/t10-,11-/m0/s1
InChIKeyRVPFDTKZDDSKCH-QWRGUYRKSA-N
XLogP2.97
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45100822) is (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is RVPFDTKZDDSKCH-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-11(7-10-8-20-13(18)19-10)21-12-5-3-9(4-6-12)14(15,16)17/h3-6,10-11H,2,7-8H2,1H3,(H2,18,19)/t10-,11-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 302.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-[4-(trifluoromethyl)phenoxy]butyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45100822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).