acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane

C31H44ClF3N2O — CID 155696898

About acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane

acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane (PubChem CID 155696898) has the molecular formula C31H44ClF3N2O and a molecular weight of 553.15 g/mol. Its IUPAC name is acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane.

Molecular Properties

• Compound Name: acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
• PubChem CID: 155696898
• Molecular Formula: C31H44ClF3N2O
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.31
• IUPAC Name: acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
• SMILES: CC.CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(NC(C)C)cc(C(F)(F)F)c3)c(Cl)c1)C2.CC=O
• InChI: InChI=1S/C27H34ClF3N2.C2H4O.C2H6/c1-16(2)32-22-10-21(27(29,30)31)11-23(13-22)33-25-6-5-20(12-24(25)28)26(4)14-18-7-17(3)8-19(9-18)15-26;1-2-3;1-2/h5-6,10-13,16-19,32-33H,7-9,14-15H2,1-4H3;2H,1H3;1-2H3
• InChIKey: HUSGTKSSMONLLK-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane?

The IUPAC name of acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane (CID 155696898) is acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane.

What is the SMILES notation for acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane?

The canonical SMILES for acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane is CC.CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(NC(C)C)cc(C(F)(F)F)c3)c(Cl)c1)C2.CC=O.

What is the InChIKey of acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane?

The InChIKey is HUSGTKSSMONLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2.C2H4O.C2H6/c1-16(2)32-22-10-21(27(29,30)31)11-23(13-22)33-25-6-5-20(12-24(25)28)26(4)14-18-7-17(3)8-19(9-18)15-26;1-2-3;1-2/h5-6,10-13,16-19,32-33H,7-9,14-15H2,1-4H3;2H,1H3;1-2H3.

What are the key properties of acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane?

acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane has a molecular weight of 553.15 g/mol, XLogP of 10.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane is sourced from PubChem (CID 155696898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).