acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane

C33H57F2NO2 — CID 163242013

IUPACacetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane
SMILESCC.CC(C)C.CC=O.CCC(CC)(NC)OCc1ccc(C)c(C)c1.CCC(F)(F)c1cccc(C)c1
InChIInChI=1S/C15H25NO.C10H12F2.C4H10.C2H4O.C2H6/c1-6-15(7-2,16-5)17-11-14-9-8-12(3)13(4)10-14;1-3-10(11,12)9-6-4-5-8(2)7-9;1-4(2)3;1-2-3;1-2/h8-10,16H,6-7,11H2,1-5H3;4-7H,3H2,1-2H3;4H,1-3H3;2H,1H3;1-2H3
InChIKeyZDZLBXRDSPFOLD-UHFFFAOYSA-N
MW537.82 g/mol
LogP9.95
Rot. Bonds8

About acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane

acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane (PubChem CID 163242013) has the molecular formula C33H57F2NO2 and a molecular weight of 537.82 g/mol. Its IUPAC name is acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane.

Molecular Properties

Compound Nameacetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane
PubChem CID163242013
Molecular FormulaC33H57F2NO2
Molecular Weight537.82 g/mol
Exact Mass537.44
IUPAC Nameacetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane
SMILESCC.CC(C)C.CC=O.CCC(CC)(NC)OCc1ccc(C)c(C)c1.CCC(F)(F)c1cccc(C)c1
InChIInChI=1S/C15H25NO.C10H12F2.C4H10.C2H4O.C2H6/c1-6-15(7-2,16-5)17-11-14-9-8-12(3)13(4)10-14;1-3-10(11,12)9-6-4-5-8(2)7-9;1-4(2)3;1-2-3;1-2/h8-10,16H,6-7,11H2,1-5H3;4-7H,3H2,1-2H3;4H,1-3H3;2H,1H3;1-2H3
InChIKeyZDZLBXRDSPFOLD-UHFFFAOYSA-N
XLogP9.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane?
The IUPAC name of acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane (CID 163242013) is acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane.
What is the SMILES notation for acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane?
The canonical SMILES for acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane is CC.CC(C)C.CC=O.CCC(CC)(NC)OCc1ccc(C)c(C)c1.CCC(F)(F)c1cccc(C)c1.
What is the InChIKey of acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane?
The InChIKey is ZDZLBXRDSPFOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.C10H12F2.C4H10.C2H4O.C2H6/c1-6-15(7-2,16-5)17-11-14-9-8-12(3)13(4)10-14;1-3-10(11,12)9-6-4-5-8(2)7-9;1-4(2)3;1-2-3;1-2/h8-10,16H,6-7,11H2,1-5H3;4-7H,3H2,1-2H3;4H,1-3H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane?
acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane has a molecular weight of 537.82 g/mol, XLogP of 9.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane is sourced from PubChem (CID 163242013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).