3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid

C13H16F3NO2 — CID 161235286

IUPAC3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid
SMILESC1=NCCC1.Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8.C4H7N.C2HF3O2/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;3-2(4,5)1(6)7/h2-6H,1H3;3H,1-2,4H2;(H,6,7)
InChIKeyUZHBBILMZZCORA-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.48
Rot. Bonds

About 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid

3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid (PubChem CID 161235286) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid
PubChem CID161235286
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid
SMILESC1=NCCC1.Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8.C4H7N.C2HF3O2/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;3-2(4,5)1(6)7/h2-6H,1H3;3H,1-2,4H2;(H,6,7)
InChIKeyUZHBBILMZZCORA-UHFFFAOYSA-N
XLogP3.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12560745
2-[(2-Fluorophenyl)methylideneamino]acetic acid
CID 19700440
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2-[[4-(Trifluoromethyl)phenyl]methylideneamino]acetic acid
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Methane;propane;2-[(2,2,2-trifluoro-1-phenylethylidene)amino]acetic acid
CID 143181593
2,2-Dimethylpropane;2-[(2,2,2-trifluoro-1-phenylethylidene)amino]acetic acid
CID 143181610
N-ethylidene-2,2,2-trifluoroacetamide;toluene
CID 144294114
2-[[2-(Trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748
2-[[2-(Difluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015750
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid
CID 155227452
4-Methyl-6-phenyl-2,3,4,5-tetrahydropyridine;2,2,2-trifluoroacetic acid
CID 169749950
3-Methyl-6-(4-methylphenyl)-2,3,4,5-tetrahydropyridine;2,2,2-trifluoroacetic acid
CID 169751300

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid (CID 161235286) is 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid is C1=NCCC1.Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid?
The InChIKey is UZHBBILMZZCORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H7N.C2HF3O2/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;3-2(4,5)1(6)7/h2-6H,1H3;3H,1-2,4H2;(H,6,7).
What are the key properties of 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid?
3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid has a molecular weight of 275.27 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161235286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).