1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine

C18H15F6N3 — CID 59493269

IUPAC1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
SMILESNc1cc(C(F)(F)F)c(NCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3/c19-17(20,21)13-7-11(25)8-14(18(22,23)24)16(13)26-6-5-10-9-27-15-4-2-1-3-12(10)15/h1-4,7-9,26-27H,5-6,25H2
InChIKeyWNVNLMBRBVKFDF-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.44
Rot. Bonds4

About 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine

1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine (PubChem CID 59493269) has the molecular formula C18H15F6N3 and a molecular weight of 387.33 g/mol. Its IUPAC name is 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
PubChem CID59493269
Molecular FormulaC18H15F6N3
Molecular Weight387.33 g/mol
Exact Mass387.12
IUPAC Name1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
SMILESNc1cc(C(F)(F)F)c(NCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3/c19-17(20,21)13-7-11(25)8-14(18(22,23)24)16(13)26-6-5-10-9-27-15-4-2-1-3-12(10)15/h1-4,7-9,26-27H,5-6,25H2
InChIKeyWNVNLMBRBVKFDF-UHFFFAOYSA-N
XLogP5.44
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
CID 158244585
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 117027085
2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
CID 170655480
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]ethanamine
CID 67232901
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrol-2-amine
CID 164562122
1,1,1-trifluoro-N-[2-(1H-indol-3-yl)ethyl]methanesulfonamide
CID 106386056
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine (CID 59493269) is 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine is Nc1cc(C(F)(F)F)c(NCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is WNVNLMBRBVKFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3/c19-17(20,21)13-7-11(25)8-14(18(22,23)24)16(13)26-6-5-10-9-27-15-4-2-1-3-12(10)15/h1-4,7-9,26-27H,5-6,25H2.
What are the key properties of 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine?
1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 387.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 59493269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).