2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid

C14H16F3NO2 — CID 14502070

IUPAC2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid
SMILESO=C(O)CNC1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-4-1-9-2-5-12(18-8-13(19)20)6-3-10(9)7-11/h1,4,7,12,18H,2-3,5-6,8H2,(H,19,20)
InChIKeyISQOHTLUJSLMDI-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.63
Rot. Bonds3

About 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid

2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid (PubChem CID 14502070) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid
PubChem CID14502070
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid
SMILESO=C(O)CNC1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-4-1-9-2-5-12(18-8-13(19)20)6-3-10(9)7-11/h1,4,7,12,18H,2-3,5-6,8H2,(H,19,20)
InChIKeyISQOHTLUJSLMDI-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid (CID 14502070) is 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid is O=C(O)CNC1CCc2ccc(C(F)(F)F)cc2CC1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid?
The InChIKey is ISQOHTLUJSLMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)11-4-1-9-2-5-12(18-8-13(19)20)6-3-10(9)7-11/h1,4,7,12,18H,2-3,5-6,8H2,(H,19,20).
What are the key properties of 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid?
2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid has a molecular weight of 287.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]amino]acetic acid is sourced from PubChem (CID 14502070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).