4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C17H17F3N2S — CID 3472968

IUPAC4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccs2)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)11-6-7-14-13(10-11)12(4-1-2-8-21)16(22-14)15-5-3-9-23-15/h3,5-7,9-10,22H,1-2,4,8,21H2
InChIKeyIZZRZDNAFCXSTN-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.20
Rot. Bonds5

About 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3472968) has the molecular formula C17H17F3N2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3472968
Molecular FormulaC17H17F3N2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccs2)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)11-6-7-14-13(10-11)12(4-1-2-8-21)16(22-14)15-5-3-9-23-15/h3,5-7,9-10,22H,1-2,4,8,21H2
InChIKeyIZZRZDNAFCXSTN-UHFFFAOYSA-N
XLogP5.20
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073
2-[2,5-bis(trifluoromethyl)-1H-indol-3-yl]ethanamine
CID 125457020
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310170
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874

Frequently Asked Questions

What is the IUPAC name of 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3472968) is 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccs2)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is IZZRZDNAFCXSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S/c18-17(19,20)11-6-7-14-13(10-11)12(4-1-2-8-21)16(22-14)15-5-3-9-23-15/h3,5-7,9-10,22H,1-2,4,8,21H2.
What are the key properties of 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 338.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3472968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).