methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate

C14H11F6NO2 — CID 102221080

IUPACmethyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)C(CC(F)(F)F)c1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C14H11F6NO2/c1-23-12(22)8(6-13(15,16)17)10-7-4-2-3-5-9(7)21-11(10)14(18,19)20/h2-5,8,21H,6H2,1H3
InChIKeyPBLUNLFHAGURFH-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.40
Rot. Bonds3

About methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate

methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate (PubChem CID 102221080) has the molecular formula C14H11F6NO2 and a molecular weight of 339.24 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
PubChem CID102221080
Molecular FormulaC14H11F6NO2
Molecular Weight339.24 g/mol
Exact Mass339.07
IUPAC Namemethyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)C(CC(F)(F)F)c1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C14H11F6NO2/c1-23-12(22)8(6-13(15,16)17)10-7-4-2-3-5-9(7)21-11(10)14(18,19)20/h2-5,8,21H,6H2,1H3
InChIKeyPBLUNLFHAGURFH-UHFFFAOYSA-N
XLogP4.40
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
2-amino-1-[2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 84703215
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
(1R)-3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171206848
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
methyl 2-(9H-carbazol-3-yl)-2-hydroxyacetate
CID 117390881
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 154721073
3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
1-[2-(trifluoromethyl)-1H-indol-3-yl]pentan-1-one
CID 10967536

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate (CID 102221080) is methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate is COC(=O)C(CC(F)(F)F)c1c(C(F)(F)F)[nH]c2ccccc12.
What is the InChIKey of methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The InChIKey is PBLUNLFHAGURFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2/c1-23-12(22)8(6-13(15,16)17)10-7-4-2-3-5-9(7)21-11(10)14(18,19)20/h2-5,8,21H,6H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate has a molecular weight of 339.24 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 102221080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).