4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde

C32H29ClF3NO2 — CID 87753753

IUPAC4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1ccc(C=O)cc1)C(Cl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H29ClF3NO2/c1-30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)37(22-11-23-39-29-20-18-25(24-38)19-21-29)31(33,32(34,35)36)28-16-9-4-10-17-28/h2-10,12-21,24H,11,22-23H2,1H3
InChIKeySIIVZDRGDUKRBC-UHFFFAOYSA-N
MW552.04 g/mol
LogP8.19
Rot. Bonds11

About 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde

4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde (PubChem CID 87753753) has the molecular formula C32H29ClF3NO2 and a molecular weight of 552.04 g/mol. Its IUPAC name is 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde
PubChem CID87753753
Molecular FormulaC32H29ClF3NO2
Molecular Weight552.04 g/mol
Exact Mass551.18
IUPAC Name4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1ccc(C=O)cc1)C(Cl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H29ClF3NO2/c1-30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)37(22-11-23-39-29-20-18-25(24-38)19-21-29)31(33,32(34,35)36)28-16-9-4-10-17-28/h2-10,12-21,24H,11,22-23H2,1H3
InChIKeySIIVZDRGDUKRBC-UHFFFAOYSA-N
XLogP8.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde with MolForge

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Related Compounds

4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
CID 158129131
4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
CID 87720668
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
4-icosoxybenzaldehyde
CID 23127488
4-(3-phenylbutoxy)benzaldehyde
CID 87224649
N,N-ditert-butyl-6-(4-ethenylphenoxy)hexan-1-amine
CID 68645784
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
CID 2581421

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde?
The IUPAC name of 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde (CID 87753753) is 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde?
The canonical SMILES for 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde is CC(c1ccccc1)(c1ccccc1)N(CCCOc1ccc(C=O)cc1)C(Cl)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde?
The InChIKey is SIIVZDRGDUKRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3NO2/c1-30(26-12-5-2-6-13-26,27-14-7-3-8-15-27)37(22-11-23-39-29-20-18-25(24-38)19-21-29)31(33,32(34,35)36)28-16-9-4-10-17-28/h2-10,12-21,24H,11,22-23H2,1H3.
What are the key properties of 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde?
4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde has a molecular weight of 552.04 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-chloro-2,2,2-trifluoro-1-phenylethyl)-(1,1-diphenylethyl)amino]propoxy]benzaldehyde is sourced from PubChem (CID 87753753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).