5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline

C17H13Cl2F3N2O — CID 67082575

IUPAC5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1ccc(C2=NO[C@H](C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3/t14?,16-/m0/s1
InChIKeyOSYVUDXVMPTWDA-WMCAAGNKSA-N
MW389.20 g/mol
LogP5.33
Rot. Bonds2

About 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline

5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline (PubChem CID 67082575) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
PubChem CID67082575
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1ccc(C2=NO[C@H](C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3/t14?,16-/m0/s1
InChIKeyOSYVUDXVMPTWDA-WMCAAGNKSA-N
XLogP5.33
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The IUPAC name of 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline (CID 67082575) is 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline.
What is the SMILES notation for 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The canonical SMILES for 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline is Cc1ccc(C2=NO[C@H](C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N.
What is the InChIKey of 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The InChIKey is OSYVUDXVMPTWDA-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3/t14?,16-/m0/s1.
What are the key properties of 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline has a molecular weight of 389.20 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline is sourced from PubChem (CID 67082575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).