2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline

C13H17FN2O — CID 162625169

IUPAC2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline
SMILESCC(C)(C)[C@H]1COC(c2cc(F)ccc2N)=N1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)11-7-17-12(16-11)9-6-8(14)4-5-10(9)15/h4-6,11H,7,15H2,1-3H3/t11-/m1/s1
InChIKeyWPLZSVMEKPSRAQ-LLVKDONJSA-N
MW236.29 g/mol
LogP2.60
Rot. Bonds1

About 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline

2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline (PubChem CID 162625169) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline
PubChem CID162625169
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline
SMILESCC(C)(C)[C@H]1COC(c2cc(F)ccc2N)=N1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)11-7-17-12(16-11)9-6-8(14)4-5-10(9)15/h4-6,11H,7,15H2,1-3H3/t11-/m1/s1
InChIKeyWPLZSVMEKPSRAQ-LLVKDONJSA-N
XLogP2.60
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-Aminophenyl)-2-oxazoline
CID 423937
2-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-N-{2-[(4S)-4-(1,1-dimethylethyl)-4,5-dihydro-2-oxazolyl]phenyl}benzenamine
CID 10916509
2-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)aniline
CID 10583839
2-(4,5-Dihydro-1,3-oxazol-2-yl)aniline
CID 10702136
N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)aniline
CID 85314388
2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-N-(2-fluorophenyl)-aniline
CID 129855615
4-Fluoro-2-[(4s)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]-aniline
CID 162625163
4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-aniline
CID 162625183
Bis[2-((4S)-4-tert-butyl-4,5-dihydrooxazol-2-yl)phenyl]amine
CID 11026189
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-methylaniline
CID 12568841
3-(4,5-Dihydrooxazol-2-yl)aniline
CID 12867079
2-(4-Phenyl-4,5-dihydro-1,3-oxazol-2-yl)aniline
CID 15783594

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline?
The IUPAC name of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline (CID 162625169) is 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline?
The canonical SMILES for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline is CC(C)(C)[C@H]1COC(c2cc(F)ccc2N)=N1.
What is the InChIKey of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline?
The InChIKey is WPLZSVMEKPSRAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,3)11-7-17-12(16-11)9-6-8(14)4-5-10(9)15/h4-6,11H,7,15H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline?
2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline has a molecular weight of 236.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-fluoroaniline is sourced from PubChem (CID 162625169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).