4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C19H17Cl2F3N2 — CID 3886180

IUPAC4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H17Cl2F3N2/c20-15-8-7-14-13(6-1-2-9-25)17(26-18(14)16(15)21)11-4-3-5-12(10-11)19(22,23)24/h3-5,7-8,10,26H,1-2,6,9,25H2
InChIKeyMRNFFZSXEIQNRQ-UHFFFAOYSA-N
MW401.26 g/mol
LogP6.44
Rot. Bonds5

About 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3886180) has the molecular formula C19H17Cl2F3N2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3886180
Molecular FormulaC19H17Cl2F3N2
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H17Cl2F3N2/c20-15-8-7-14-13(6-1-2-9-25)17(26-18(14)16(15)21)11-4-3-5-12(10-11)19(22,23)24/h3-5,7-8,10,26H,1-2,6,9,25H2
InChIKeyMRNFFZSXEIQNRQ-UHFFFAOYSA-N
XLogP6.44
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3886180) is 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is MRNFFZSXEIQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2/c20-15-8-7-14-13(6-1-2-9-25)17(26-18(14)16(15)21)11-4-3-5-12(10-11)19(22,23)24/h3-5,7-8,10,26H,1-2,6,9,25H2.
What are the key properties of 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 401.26 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).