4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C26H22F6N2O — CID 4310336

IUPAC4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C26H22F6N2O/c27-25(28,29)17-14-21(26(30,31)32)23-20(11-4-5-12-33)24(34-22(23)15-17)16-7-6-10-19(13-16)35-18-8-2-1-3-9-18/h1-3,6-10,13-15,34H,4-5,11-12,33H2
InChIKeyPJAGHENRQLMVDT-UHFFFAOYSA-N
MW492.46 g/mol
LogP7.95
Rot. Bonds7

About 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4310336) has the molecular formula C26H22F6N2O and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4310336
Molecular FormulaC26H22F6N2O
Molecular Weight492.46 g/mol
Exact Mass492.16
IUPAC Name4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C26H22F6N2O/c27-25(28,29)17-14-21(26(30,31)32)23-20(11-4-5-12-33)24(34-22(23)15-17)16-7-6-10-19(13-16)35-18-8-2-1-3-9-18/h1-3,6-10,13-15,34H,4-5,11-12,33H2
InChIKeyPJAGHENRQLMVDT-UHFFFAOYSA-N
XLogP7.95
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4647984
4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4011886
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3899976
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3992197
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4310336) is 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is PJAGHENRQLMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O/c27-25(28,29)17-14-21(26(30,31)32)23-20(11-4-5-12-33)24(34-22(23)15-17)16-7-6-10-19(13-16)35-18-8-2-1-3-9-18/h1-3,6-10,13-15,34H,4-5,11-12,33H2.
What are the key properties of 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 492.46 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4310336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).