2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate

C14H11Cl3F3NO2 — CID 15364996

IUPAC2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
SMILESO=C(C[C@H](c1c[nH]c2ccccc12)C(F)(F)F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl3F3NO2/c15-13(16,17)7-23-12(22)5-10(14(18,19)20)9-6-21-11-4-2-1-3-8(9)11/h1-4,6,10,21H,5,7H2/t10-/m1/s1
InChIKeyFHUFIJKZJUPPEU-SNVBAGLBSA-N
MW388.60 g/mol
LogP5.12
Rot. Bonds4

About 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate

2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate (PubChem CID 15364996) has the molecular formula C14H11Cl3F3NO2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
PubChem CID15364996
Molecular FormulaC14H11Cl3F3NO2
Molecular Weight388.60 g/mol
Exact Mass386.98
IUPAC Name2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
SMILESO=C(C[C@H](c1c[nH]c2ccccc12)C(F)(F)F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl3F3NO2/c15-13(16,17)7-23-12(22)5-10(14(18,19)20)9-6-21-11-4-2-1-3-8(9)11/h1-4,6,10,21H,5,7H2/t10-/m1/s1
InChIKeyFHUFIJKZJUPPEU-SNVBAGLBSA-N
XLogP5.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954
(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
CID 11211598
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
2-(1H-indol-3-yl)butanedioic acid
CID 588708
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The IUPAC name of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate (CID 15364996) is 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate is O=C(C[C@H](c1c[nH]c2ccccc12)C(F)(F)F)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The InChIKey is FHUFIJKZJUPPEU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H11Cl3F3NO2/c15-13(16,17)7-23-12(22)5-10(14(18,19)20)9-6-21-11-4-2-1-3-8(9)11/h1-4,6,10,21H,5,7H2/t10-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate has a molecular weight of 388.60 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 15364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).