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

C19H17Cl2F3N2O — CID 4309280

IUPAC4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H17Cl2F3N2O/c20-11-4-6-14(16(21)9-11)18-13(3-1-2-8-25)15-10-12(27-19(22,23)24)5-7-17(15)26-18/h4-7,9-10,26H,1-3,8,25H2
InChIKeyQQVIUFUQXSRZSF-UHFFFAOYSA-N
MW417.26 g/mol
LogP6.32
Rot. Bonds6

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

4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (PubChem CID 4309280) has the molecular formula C19H17Cl2F3N2O and a molecular weight of 417.26 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
PubChem CID4309280
Molecular FormulaC19H17Cl2F3N2O
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Name4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H17Cl2F3N2O/c20-11-4-6-14(16(21)9-11)18-13(3-1-2-8-25)15-10-12(27-19(22,23)24)5-7-17(15)26-18/h4-7,9-10,26H,1-3,8,25H2
InChIKeyQQVIUFUQXSRZSF-UHFFFAOYSA-N
XLogP6.32
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 3472780
3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
CID 4022395
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 5013299
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4543736
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[2-(2,4-dichlorophenyl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3936091
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (CID 4309280) is 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The InChIKey is QQVIUFUQXSRZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O/c20-11-4-6-14(16(21)9-11)18-13(3-1-2-8-25)15-10-12(27-19(22,23)24)5-7-17(15)26-18/h4-7,9-10,26H,1-3,8,25H2.
What are the key properties of 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine has a molecular weight of 417.26 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4309280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).