4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline

C19H16F6N2 — CID 158244585

IUPAC4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(CCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2/c20-18(21,22)15-8-12(26)9-16(19(23,24)25)14(15)6-3-4-11-10-27-17-7-2-1-5-13(11)17/h1-2,5,7-10,27H,3-4,6,26H2
InChIKeyGFYSLWZVPVNYQK-UHFFFAOYSA-N
MW386.34 g/mol
LogP5.96
Rot. Bonds4

About 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline

4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 158244585) has the molecular formula C19H16F6N2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID158244585
Molecular FormulaC19H16F6N2
Molecular Weight386.34 g/mol
Exact Mass386.12
IUPAC Name4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(CCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2/c20-18(21,22)15-8-12(26)9-16(19(23,24)25)14(15)6-3-4-11-10-27-17-7-2-1-5-13(11)17/h1-2,5,7-10,27H,3-4,6,26H2
InChIKeyGFYSLWZVPVNYQK-UHFFFAOYSA-N
XLogP5.96
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
CID 59493269
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
3-(1H-indol-3-yl)propylazanium chloride
CID 28988
3-heptyl-1H-indole
CID 15360907
2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
4-(1H-indol-3-yl)butanamide
CID 588715
3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1H-indole
CID 139401317
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 117027085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline (CID 158244585) is 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(CCCc2c[nH]c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is GFYSLWZVPVNYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2/c20-18(21,22)15-8-12(26)9-16(19(23,24)25)14(15)6-3-4-11-10-27-17-7-2-1-5-13(11)17/h1-2,5,7-10,27H,3-4,6,26H2.
What are the key properties of 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline?
4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 386.34 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 158244585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).