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

C16H11Cl2F3N2O — CID 123818992

IUPAC3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=C(c3cc(Cl)cc(Cl)c3)C(C(F)(F)F)ON2)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-4-9(5-11(18)7-10)13-14(8-2-1-3-12(22)6-8)23-24-15(13)16(19,20)21/h1-7,15,23H,22H2
InChIKeyUVPNLBOVYIXJEN-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.91
Rot. Bonds2

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

3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline (PubChem CID 123818992) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
PubChem CID123818992
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=C(c3cc(Cl)cc(Cl)c3)C(C(F)(F)F)ON2)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-4-9(5-11(18)7-10)13-14(8-2-1-3-12(22)6-8)23-24-15(13)16(19,20)21/h1-7,15,23H,22H2
InChIKeyUVPNLBOVYIXJEN-UHFFFAOYSA-N
XLogP4.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline (CID 123818992) is 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline is Nc1cccc(C2=C(c3cc(Cl)cc(Cl)c3)C(C(F)(F)F)ON2)c1.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The InChIKey is UVPNLBOVYIXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-10-4-9(5-11(18)7-10)13-14(8-2-1-3-12(22)6-8)23-24-15(13)16(19,20)21/h1-7,15,23H,22H2.
What are the key properties of 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline has a molecular weight of 375.18 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 123818992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).