1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine

C16H15F3N4O — CID 155312256

IUPAC1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCC(N)c1cc(OC(F)(F)F)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C16H15F3N4O/c1-2-13(20)10-7-11(9-12(8-10)24-16(17,18)19)23-15-6-4-3-5-14(15)21-22-23/h3-9,13H,2,20H2,1H3
InChIKeyABVPHIWWZPLYOO-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.73
Rot. Bonds4

About 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine

1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 155312256) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID155312256
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCC(N)c1cc(OC(F)(F)F)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C16H15F3N4O/c1-2-13(20)10-7-11(9-12(8-10)24-16(17,18)19)23-15-6-4-3-5-14(15)21-22-23/h3-9,13H,2,20H2,1H3
InChIKeyABVPHIWWZPLYOO-UHFFFAOYSA-N
XLogP3.73
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine (CID 155312256) is 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine is CCC(N)c1cc(OC(F)(F)F)cc(-n2nnc3ccccc32)c1.
What is the InChIKey of 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is ABVPHIWWZPLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-2-13(20)10-7-11(9-12(8-10)24-16(17,18)19)23-15-6-4-3-5-14(15)21-22-23/h3-9,13H,2,20H2,1H3.
What are the key properties of 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 336.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-yl)-5-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 155312256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).