4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one

C14H13ClF3NO2 — CID 95412014

IUPAC4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESO=C(CCCCl)c1ccc2c(c1)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO2/c15-6-1-2-12(20)10-3-4-11-9(8-10)5-7-19(11)13(21)14(16,17)18/h3-4,8H,1-2,5-7H2
InChIKeyQLLIEZMZMMJSJT-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.34
Rot. Bonds4

About 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one

4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one (PubChem CID 95412014) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one
PubChem CID95412014
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESO=C(CCCCl)c1ccc2c(c1)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO2/c15-6-1-2-12(20)10-3-4-11-9(8-10)5-7-19(11)13(21)14(16,17)18/h3-4,8H,1-2,5-7H2
InChIKeyQLLIEZMZMMJSJT-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
CID 82259134
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
CID 57047254
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
1-[5-(4-aminobutanoyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340988
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 82136459
4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82259137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one (CID 95412014) is 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one is O=C(CCCCl)c1ccc2c(c1)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The InChIKey is QLLIEZMZMMJSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO2/c15-6-1-2-12(20)10-3-4-11-9(8-10)5-7-19(11)13(21)14(16,17)18/h3-4,8H,1-2,5-7H2.
What are the key properties of 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one has a molecular weight of 319.71 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one is sourced from PubChem (CID 95412014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).