4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C19H17BrClF3N2 — CID 3688892

IUPAC4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Br)c2)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C19H17BrClF3N2/c20-12-5-3-4-11(8-12)17-14(6-1-2-7-25)15-9-13(21)10-16(18(15)26-17)19(22,23)24/h3-5,8-10,26H,1-2,6-7,25H2
InChIKeyPAWYIZGMIAREHE-UHFFFAOYSA-N
MW445.71 g/mol
LogP6.55
Rot. Bonds5

About 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3688892) has the molecular formula C19H17BrClF3N2 and a molecular weight of 445.71 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3688892
Molecular FormulaC19H17BrClF3N2
Molecular Weight445.71 g/mol
Exact Mass444.02
IUPAC Name4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Br)c2)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C19H17BrClF3N2/c20-12-5-3-4-11(8-12)17-14(6-1-2-7-25)15-9-13(21)10-16(18(15)26-17)19(22,23)24/h3-5,8-10,26H,1-2,6-7,25H2
InChIKeyPAWYIZGMIAREHE-UHFFFAOYSA-N
XLogP6.55
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 56.55
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-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[5-chloro-2-pyridin-2-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3981859
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3357448
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3992197
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3630655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3688892) is 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(Br)c2)[nH]c2c(C(F)(F)F)cc(Cl)cc12.
What is the InChIKey of 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is PAWYIZGMIAREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2/c20-12-5-3-4-11(8-12)17-14(6-1-2-7-25)15-9-13(21)10-16(18(15)26-17)19(22,23)24/h3-5,8-10,26H,1-2,6-7,25H2.
What are the key properties of 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 445.71 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3688892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).