2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal

C13H11F4NO — CID 174647556

IUPAC2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal
SMILESCn1cc(C(C)(F)C=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H11F4NO/c1-12(14,7-19)10-6-18(2)11-5-8(13(15,16)17)3-4-9(10)11/h3-7H,1-2H3
InChIKeyJYQMTQIWAJYYSC-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.58
Rot. Bonds2

About 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal

2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal (PubChem CID 174647556) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal.

Molecular Properties

Compound Name2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal
PubChem CID174647556
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal
SMILESCn1cc(C(C)(F)C=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H11F4NO/c1-12(14,7-19)10-6-18(2)11-5-8(13(15,16)17)3-4-9(10)11/h3-7H,1-2H3
InChIKeyJYQMTQIWAJYYSC-UHFFFAOYSA-N
XLogP3.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal?
The IUPAC name of 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal (CID 174647556) is 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal.
What is the SMILES notation for 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal?
The canonical SMILES for 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal is Cn1cc(C(C)(F)C=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal?
The InChIKey is JYQMTQIWAJYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c1-12(14,7-19)10-6-18(2)11-5-8(13(15,16)17)3-4-9(10)11/h3-7H,1-2H3.
What are the key properties of 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal?
2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal has a molecular weight of 273.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-methyl-6-(trifluoromethyl)indol-3-yl]propanal is sourced from PubChem (CID 174647556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).