N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine

C23H25F5N2O — CID 87916652

IUPACN-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
SMILESCC(C)c1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H25F5N2O/c1-15(2)17-6-7-21-20(11-17)18(13-30-21)8-9-29-12-16-4-3-5-19(10-16)31-14-22(24,25)23(26,27)28/h3-7,10-11,13,15,29-30H,8-9,12,14H2,1-2H3
InChIKeyKJHUACMENSOIET-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.20
Rot. Bonds9

About N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine

N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine (PubChem CID 87916652) has the molecular formula C23H25F5N2O and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
PubChem CID87916652
Molecular FormulaC23H25F5N2O
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC NameN-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
SMILESCC(C)c1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H25F5N2O/c1-15(2)17-6-7-21-20(11-17)18(13-30-21)8-9-29-12-16-4-3-5-19(10-16)31-14-22(24,25)23(26,27)28/h3-7,10-11,13,15,29-30H,8-9,12,14H2,1-2H3
InChIKeyKJHUACMENSOIET-UHFFFAOYSA-N
XLogP6.20
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 21071640
N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
CID 21071646

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine (CID 87916652) is N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine is CC(C)c1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)(F)F)c3)c2c1.
What is the InChIKey of N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine?
The InChIKey is KJHUACMENSOIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O/c1-15(2)17-6-7-21-20(11-17)18(13-30-21)8-9-29-12-16-4-3-5-19(10-16)31-14-22(24,25)23(26,27)28/h3-7,10-11,13,15,29-30H,8-9,12,14H2,1-2H3.
What are the key properties of N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine?
N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine has a molecular weight of 440.46 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 87916652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).