4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine

C19H18F3IN2O — CID 3472780

IUPAC4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2I)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H18F3IN2O/c20-19(21,22)26-12-8-9-17-15(11-12)13(5-3-4-10-24)18(25-17)14-6-1-2-7-16(14)23/h1-2,6-9,11,25H,3-5,10,24H2
InChIKeyUKWUQTFITIAFMF-UHFFFAOYSA-N
MW474.26 g/mol
LogP5.62
Rot. Bonds6

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

4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (PubChem CID 3472780) has the molecular formula C19H18F3IN2O and a molecular weight of 474.26 g/mol. Its IUPAC name is 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
PubChem CID3472780
Molecular FormulaC19H18F3IN2O
Molecular Weight474.26 g/mol
Exact Mass474.04
IUPAC Name4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccccc2I)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H18F3IN2O/c20-19(21,22)26-12-8-9-17-15(11-12)13(5-3-4-10-24)18(25-17)14-6-1-2-7-16(14)23/h1-2,6-9,11,25H,3-5,10,24H2
InChIKeyUKWUQTFITIAFMF-UHFFFAOYSA-N
XLogP5.62
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4543736
4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine
CID 3375410
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (CID 3472780) is 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccccc2I)[nH]c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The InChIKey is UKWUQTFITIAFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3IN2O/c20-19(21,22)26-12-8-9-17-15(11-12)13(5-3-4-10-24)18(25-17)14-6-1-2-7-16(14)23/h1-2,6-9,11,25H,3-5,10,24H2.
What are the key properties of 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine has a molecular weight of 474.26 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).