5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid

C15H16F3NO2 — CID 106178585

IUPAC5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCCC2=CCCC2)ccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-6-5-11(9-12(13)14(20)21)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2,(H,20,21)
InChIKeyNDRZQDOTNOVBSB-UHFFFAOYSA-N
MW299.29 g/mol
LogP4.32
Rot. Bonds5

About 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid

5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 106178585) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID106178585
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCCC2=CCCC2)ccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-6-5-11(9-12(13)14(20)21)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2,(H,20,21)
InChIKeyNDRZQDOTNOVBSB-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
2-amino-5-[2-(cyclopenten-1-yl)ethylamino]-3-methylbenzoic acid
CID 106166435
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
3-[2-(cyclopenten-1-yl)ethylamino]pyridazine-4-carboxylic acid
CID 106178584
5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 114619119
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
2-[2-(cyclopenten-1-yl)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 106178559
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
2-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyridin-4-amine
CID 103844205
5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 106897808

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid (CID 106178585) is 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NCCC2=CCCC2)ccc1C(F)(F)F.
What is the InChIKey of 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is NDRZQDOTNOVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)13-6-5-11(9-12(13)14(20)21)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2,(H,20,21).
What are the key properties of 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).