3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide

C16H13F3N4O2 — CID 141419775

IUPAC3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CC(F)(F)F)cc3n2)cc1
InChIInChI=1S/C16H13F3N4O2/c1-25-12-5-3-11(4-6-12)23-21-13-7-2-10(8-14(13)22-23)20-15(24)9-16(17,18)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeySXDGUZISAJFIBQ-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.32
Rot. Bonds4

About 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide

3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide (PubChem CID 141419775) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
PubChem CID141419775
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CC(F)(F)F)cc3n2)cc1
InChIInChI=1S/C16H13F3N4O2/c1-25-12-5-3-11(4-6-12)23-21-13-7-2-10(8-14(13)22-23)20-15(24)9-16(17,18)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeySXDGUZISAJFIBQ-UHFFFAOYSA-N
XLogP3.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide (CID 141419775) is 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide is COc1ccc(-n2nc3ccc(NC(=O)CC(F)(F)F)cc3n2)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The InChIKey is SXDGUZISAJFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-25-12-5-3-11(4-6-12)23-21-13-7-2-10(8-14(13)22-23)20-15(24)9-16(17,18)19/h2-8H,9H2,1H3,(H,20,24).
What are the key properties of 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide has a molecular weight of 350.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide is sourced from PubChem (CID 141419775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).