5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C16H14ClF3N4O2 — CID 156761131

IUPAC5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.NCc1ccc(Nc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N4O2.ClH/c17-16(18,19)12-6-3-10(14-22-23-15(24)25-14)7-13(12)21-11-4-1-9(8-20)2-5-11;/h1-7,21H,8,20H2,(H,23,24);1H
InChIKeyXIXHWYDANBJPTH-UHFFFAOYSA-N
MW386.76 g/mol
LogP3.67
Rot. Bonds4

About 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 156761131) has the molecular formula C16H14ClF3N4O2 and a molecular weight of 386.76 g/mol. Its IUPAC name is 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID156761131
Molecular FormulaC16H14ClF3N4O2
Molecular Weight386.76 g/mol
Exact Mass386.08
IUPAC Name5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.NCc1ccc(Nc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N4O2.ClH/c17-16(18,19)12-6-3-10(14-22-23-15(24)25-14)7-13(12)21-11-4-1-9(8-20)2-5-11;/h1-7,21H,8,20H2,(H,23,24);1H
InChIKeyXIXHWYDANBJPTH-UHFFFAOYSA-N
XLogP3.67
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 156761131) is 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is Cl.NCc1ccc(Nc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)cc1.
What is the InChIKey of 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is XIXHWYDANBJPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2.ClH/c17-16(18,19)12-6-3-10(14-22-23-15(24)25-14)7-13(12)21-11-4-1-9(8-20)2-5-11;/h1-7,21H,8,20H2,(H,23,24);1H.
What are the key properties of 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 386.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 156761131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).