4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C19H18ClF3N2 — CID 3565408

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C19H18ClF3N2/c20-16-9-8-12(11-15(16)19(21,22)23)18-14(6-3-4-10-24)13-5-1-2-7-17(13)25-18/h1-2,5,7-9,11,25H,3-4,6,10,24H2
InChIKeyOCHIRNIPXHIKOX-UHFFFAOYSA-N
MW366.81 g/mol
LogP5.79
Rot. Bonds5

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

4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3565408) has the molecular formula C19H18ClF3N2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3565408
Molecular FormulaC19H18ClF3N2
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C19H18ClF3N2/c20-16-9-8-12(11-15(16)19(21,22)23)18-14(6-3-4-10-24)13-5-1-2-7-17(13)25-18/h1-2,5,7-9,11,25H,3-4,6,10,24H2
InChIKeyOCHIRNIPXHIKOX-UHFFFAOYSA-N
XLogP5.79
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.81
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240
4-[2-(4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3946658
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]propan-1-amine
CID 67663685
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline
CID 3484514
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3565408) is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2ccccc12.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is OCHIRNIPXHIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2/c20-16-9-8-12(11-15(16)19(21,22)23)18-14(6-3-4-10-24)13-5-1-2-7-17(13)25-18/h1-2,5,7-9,11,25H,3-4,6,10,24H2.
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 366.81 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3565408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).