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

C17H13Cl2F3N2O — CID 44628234

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-10(9-23)2-4-11/h1-7H,8-9,23H2
InChIKeyVSWQGPQBOAHGNC-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.03
Rot. Bonds3

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

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 44628234) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
PubChem CID44628234
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-10(9-23)2-4-11/h1-7H,8-9,23H2
InChIKeyVSWQGPQBOAHGNC-UHFFFAOYSA-N
XLogP5.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (CID 44628234) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is VSWQGPQBOAHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-10(9-23)2-4-11/h1-7H,8-9,23H2.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 389.20 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 44628234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).