2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid

C15H16F3NO3 — CID 162613245

IUPAC2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid
SMILESC=CC(=O)N(C1=CC(C)(C(F)(F)F)C=CC=C1)C(C)C(=O)O
InChIInChI=1S/C15H16F3NO3/c1-4-12(20)19(10(2)13(21)22)11-7-5-6-8-14(3,9-11)15(16,17)18/h4-10H,1H2,2-3H3,(H,21,22)
InChIKeyPFMCWOYRECYSPY-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.05
Rot. Bonds4

About 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid

2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid (PubChem CID 162613245) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid
PubChem CID162613245
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid
SMILESC=CC(=O)N(C1=CC(C)(C(F)(F)F)C=CC=C1)C(C)C(=O)O
InChIInChI=1S/C15H16F3NO3/c1-4-12(20)19(10(2)13(21)22)11-7-5-6-8-14(3,9-11)15(16,17)18/h4-10H,1H2,2-3H3,(H,21,22)
InChIKeyPFMCWOYRECYSPY-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid?
The IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid (CID 162613245) is 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid.
What is the SMILES notation for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid?
The canonical SMILES for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid is C=CC(=O)N(C1=CC(C)(C(F)(F)F)C=CC=C1)C(C)C(=O)O.
What is the InChIKey of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid?
The InChIKey is PFMCWOYRECYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-4-12(20)19(10(2)13(21)22)11-7-5-6-8-14(3,9-11)15(16,17)18/h4-10H,1H2,2-3H3,(H,21,22).
What are the key properties of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid?
2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid has a molecular weight of 315.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 162613245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).