(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine

C13H16ClFN2O2 — CID 67178117

IUPAC(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9+/m0/s1
InChIKeyAKHPWBFSMORHSZ-DTWKUNHWSA-N
MW286.73 g/mol
LogP2.74
Rot. Bonds5

About (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67178117) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67178117
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9+/m0/s1
InChIKeyAKHPWBFSMORHSZ-DTWKUNHWSA-N
XLogP2.74
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine with MolForge

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Related Compounds

(4S)-4-[(3-chlorophenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323703
(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100722
(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100729
(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100913
(S)-4-[2-(4-chloro-phenoxy)-ethyl]-4,5-dihydro-oxazol-2-ylamine
CID 45102232
(4S)-4-[2-(3-chlorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45102234
(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45102304
(4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45102442
(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45102448
(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100721
(4S)-4-[(2S)-2-phenoxypropyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100725
(4S)-4-[(2S)-2-phenoxybutyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 45100814

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67178117) is (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1.
What is the InChIKey of (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is AKHPWBFSMORHSZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9+/m0/s1.
What are the key properties of (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 286.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67178117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).