2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C17H22F3NO4 — CID 174324947

IUPAC2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESC=CC1(C2CCCCN2CC(=O)O)C=CC=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-2-15(9-5-3-6-10-15)13-8-4-7-11-16(13)12-14(17)18;3-2(4,5)1(6)7/h2-3,5-6,9,13H,1,4,7-8,10-12H2,(H,17,18);(H,6,7)
InChIKeyPOOORPBQQXQEBH-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 174324947) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID174324947
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESC=CC1(C2CCCCN2CC(=O)O)C=CC=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-2-15(9-5-3-6-10-15)13-8-4-7-11-16(13)12-14(17)18;3-2(4,5)1(6)7/h2-3,5-6,9,13H,1,4,7-8,10-12H2,(H,17,18);(H,6,7)
InChIKeyPOOORPBQQXQEBH-UHFFFAOYSA-N
XLogP3.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethenylpyrrolidin-1-yl)acetic acid
CID 67674478
2-[(2S)-2-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 59252931
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
1-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162319699
2-[(2S)-2-hydroxypyrrolidin-1-yl]acetic acid
CID 42614535
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 174645138
2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 131726975
1-cyclopropylpiperidine;2,2,2-trifluoroacetic acid
CID 71116090
3-[2-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 165436290
2-(2-tert-butylpyrrolidin-1-yl)acetic acid
CID 67953205
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 174324947) is 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is C=CC1(C2CCCCN2CC(=O)O)C=CC=CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is POOORPBQQXQEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2HF3O2/c1-2-15(9-5-3-6-10-15)13-8-4-7-11-16(13)12-14(17)18;3-2(4,5)1(6)7/h2-3,5-6,9,13H,1,4,7-8,10-12H2,(H,17,18);(H,6,7).
What are the key properties of 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 361.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174324947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).