2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid

C14H14F3NO2 — CID 106988161

IUPAC2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C14H14F3NO2/c1-2-3-4-5-10(13(19)20)11-8-9(14(15,16)17)6-7-12(11)18/h6-8,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyCOMDJFKQSUDDQR-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.26
Rot. Bonds4

About 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid

2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid (PubChem CID 106988161) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid.

Molecular Properties

Compound Name2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid
PubChem CID106988161
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C14H14F3NO2/c1-2-3-4-5-10(13(19)20)11-8-9(14(15,16)17)6-7-12(11)18/h6-8,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyCOMDJFKQSUDDQR-UHFFFAOYSA-N
XLogP3.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid?
The IUPAC name of 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid (CID 106988161) is 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid.
What is the SMILES notation for 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid?
The canonical SMILES for 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid is CC#CCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid?
The InChIKey is COMDJFKQSUDDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-3-4-5-10(13(19)20)11-8-9(14(15,16)17)6-7-12(11)18/h6-8,10H,4-5,18H2,1H3,(H,19,20).
What are the key properties of 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid?
2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid is sourced from PubChem (CID 106988161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).