1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine

C18H14Cl3F3N2O — CID 86631556

IUPAC1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H14Cl3F3N2O/c1-9(25)14-3-2-10(4-15(14)21)16-8-17(27-26-16,18(22,23)24)11-5-12(19)7-13(20)6-11/h2-7,9H,8,25H2,1H3
InChIKeyJUZQLKVVUHANST-UHFFFAOYSA-N
MW437.68 g/mol
LogP6.25
Rot. Bonds3

About 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine

1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine (PubChem CID 86631556) has the molecular formula C18H14Cl3F3N2O and a molecular weight of 437.68 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
PubChem CID86631556
Molecular FormulaC18H14Cl3F3N2O
Molecular Weight437.68 g/mol
Exact Mass436.01
IUPAC Name1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H14Cl3F3N2O/c1-9(25)14-3-2-10(4-15(14)21)16-8-17(27-26-16,18(22,23)24)11-5-12(19)7-13(20)6-11/h2-7,9H,8,25H2,1H3
InChIKeyJUZQLKVVUHANST-UHFFFAOYSA-N
XLogP6.25
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine (CID 86631556) is 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine is CC(N)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The InChIKey is JUZQLKVVUHANST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3F3N2O/c1-9(25)14-3-2-10(4-15(14)21)16-8-17(27-26-16,18(22,23)24)11-5-12(19)7-13(20)6-11/h2-7,9H,8,25H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine has a molecular weight of 437.68 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 86631556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).