5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde

C11H8F3NO — CID 96602958

IUPAC5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(CC(F)(F)F)cc12
InChIInChI=1S/C11H8F3NO/c12-11(13,14)4-7-1-2-10-9(3-7)8(6-16)5-15-10/h1-3,5-6,15H,4H2
InChIKeyPBBDIVLQKFEOLL-UHFFFAOYSA-N
MW227.19 g/mol
LogP3.09
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde

5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde (PubChem CID 96602958) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
PubChem CID96602958
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(CC(F)(F)F)cc12
InChIInChI=1S/C11H8F3NO/c12-11(13,14)4-7-1-2-10-9(3-7)8(6-16)5-15-10/h1-3,5-6,15H,4H2
InChIKeyPBBDIVLQKFEOLL-UHFFFAOYSA-N
XLogP3.09
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde
CID 123253866
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
N-[(3-formyl-1H-indol-5-yl)methyl]acetamide
CID 22139326
3-(3-formyl-1H-indol-5-yl)propyl acetate
CID 90302364
3-(3-formyl-1H-indol-5-yl)benzoic acid
CID 4186391
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
5-(3-nitrophenyl)-1H-indole-3-carbaldehyde
CID 23005016
5-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 4186285
5-(4-imino-2-methyl-1,5-diphenylpentan-2-yl)-1H-indole-3-carbaldehyde
CID 174611315
5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carbaldehyde
CID 141367620
5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 15342556
N-(2,2-dimethoxyethyl)-3-formyl-N-methyl-1H-indole-5-sulfonamide
CID 3615128

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde (CID 96602958) is 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc(CC(F)(F)F)cc12.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde?
The InChIKey is PBBDIVLQKFEOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-11(13,14)4-7-1-2-10-9(3-7)8(6-16)5-15-10/h1-3,5-6,15H,4H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde?
5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde has a molecular weight of 227.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 96602958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).