[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine

C17H12Cl2F4N2O — CID 58339732

IUPAC[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H12Cl2F4N2O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-14(20)10(3-9)8-24/h1-6H,7-8,24H2
InChIKeyIJTLBDYTMRZPOO-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.17
Rot. Bonds3

About [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine

[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine (PubChem CID 58339732) has the molecular formula C17H12Cl2F4N2O and a molecular weight of 407.19 g/mol. Its IUPAC name is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
PubChem CID58339732
Molecular FormulaC17H12Cl2F4N2O
Molecular Weight407.19 g/mol
Exact Mass406.03
IUPAC Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H12Cl2F4N2O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-14(20)10(3-9)8-24/h1-6H,7-8,24H2
InChIKeyIJTLBDYTMRZPOO-UHFFFAOYSA-N
XLogP5.17
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine (CID 58339732) is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The canonical SMILES for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine is NCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The InChIKey is IJTLBDYTMRZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4N2O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-14(20)10(3-9)8-24/h1-6H,7-8,24H2.
What are the key properties of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine has a molecular weight of 407.19 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 58339732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).