2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

C18H13BrF3N3 — CID 170655496

IUPAC2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C18H13BrF3N3/c19-14-2-3-15-11(10-25-17(15)8-14)5-6-24-16-4-1-13(18(20,21)22)7-12(16)9-23/h1-4,7-8,10,24-25H,5-6H2
InChIKeyHGAZJQRCSPINKA-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.48
Rot. Bonds4

About 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 170655496) has the molecular formula C18H13BrF3N3 and a molecular weight of 408.22 g/mol. Its IUPAC name is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID170655496
Molecular FormulaC18H13BrF3N3
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C18H13BrF3N3/c19-14-2-3-15-11(10-25-17(15)8-14)5-6-24-16-4-1-13(18(20,21)22)7-12(16)9-23/h1-4,7-8,10,24-25H,5-6H2
InChIKeyHGAZJQRCSPINKA-UHFFFAOYSA-N
XLogP5.48
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-bromo-1H-indol-3-yl)-N-chloroethanamine
CID 88853409
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63330031
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 170655496) is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HGAZJQRCSPINKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3/c19-14-2-3-15-11(10-25-17(15)8-14)5-6-24-16-4-1-13(18(20,21)22)7-12(16)9-23/h1-4,7-8,10,24-25H,5-6H2.
What are the key properties of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 408.22 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).