N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline

C24H30F3N2O3P — CID 7059877

IUPACN-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCCCOP(=O)(OCCCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H30F3N2O3P/c1-3-5-14-31-33(30,32-15-6-4-2)23(21-17-28-22-13-8-7-12-20(21)22)29-19-11-9-10-18(16-19)24(25,26)27/h7-13,16-17,23,28-29H,3-6,14-15H2,1-2H3/t23-/m0/s1
InChIKeyNLFDNRVXHTYHDB-QHCPKHFHSA-N
MW482.48 g/mol
LogP8.12
Rot. Bonds12

About N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline

N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 7059877) has the molecular formula C24H30F3N2O3P and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID7059877
Molecular FormulaC24H30F3N2O3P
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC NameN-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCCCOP(=O)(OCCCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H30F3N2O3P/c1-3-5-14-31-33(30,32-15-6-4-2)23(21-17-28-22-13-8-7-12-20(21)22)29-19-11-9-10-18(16-19)24(25,26)27/h7-13,16-17,23,28-29H,3-6,14-15H2,1-2H3/t23-/m0/s1
InChIKeyNLFDNRVXHTYHDB-QHCPKHFHSA-N
XLogP8.12
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
CID 92651230
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
CID 19796650
N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 2067070
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
2-(1H-indol-3-yl)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113209036
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206

Frequently Asked Questions

What is the IUPAC name of N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline (CID 7059877) is N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline is CCCCOP(=O)(OCCCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is NLFDNRVXHTYHDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30F3N2O3P/c1-3-5-14-31-33(30,32-15-6-4-2)23(21-17-28-22-13-8-7-12-20(21)22)29-19-11-9-10-18(16-19)24(25,26)27/h7-13,16-17,23,28-29H,3-6,14-15H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline?
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 482.48 g/mol, XLogP of 8.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 7059877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).