1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C13H10F3NO2 — CID 122476116

IUPAC1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCOc1cc(-n2ccc(C=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c1-19-12-5-10(13(14,15)16)4-11(6-12)17-3-2-9(7-17)8-18/h2-8H,1H3
InChIKeyUEYLYEVTKKCYBA-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.32
Rot. Bonds3

About 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 122476116) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID122476116
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCOc1cc(-n2ccc(C=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c1-19-12-5-10(13(14,15)16)4-11(6-12)17-3-2-9(7-17)8-18/h2-8H,1H3
InChIKeyUEYLYEVTKKCYBA-UHFFFAOYSA-N
XLogP3.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
CID 122476687
3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]pyrrole
CID 71025407
(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855351
4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal
CID 170482691
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde
CID 11493195
6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde
CID 141271372
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
CID 170440980
1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde
CID 122163574
(5S)-5-ethyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 154869240
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
CID 118071467
1-methoxy-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)benzene
CID 166607829
3-[4-methoxy-2-(methoxymethyl)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 172652029

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 122476116) is 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is COc1cc(-n2ccc(C=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is UEYLYEVTKKCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-19-12-5-10(13(14,15)16)4-11(6-12)17-3-2-9(7-17)8-18/h2-8H,1H3.
What are the key properties of 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 269.22 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 122476116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).