6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine

C18H21F2N — CID 156800240

IUPAC6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2c(C#CC3(C(C)(F)F)CC3)cccc21
InChIInChI=1S/C18H21F2N/c1-17(19,20)18(11-12-18)10-9-14-6-5-8-16-15(14)7-3-4-13-21(16)2/h5-6,8H,3-4,7,11-13H2,1-2H3
InChIKeyXOTOTWHXCXNBHV-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.25
Rot. Bonds1

About 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine

6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 156800240) has the molecular formula C18H21F2N and a molecular weight of 289.37 g/mol. Its IUPAC name is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID156800240
Molecular FormulaC18H21F2N
Molecular Weight289.37 g/mol
Exact Mass289.16
IUPAC Name6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2c(C#CC3(C(C)(F)F)CC3)cccc21
InChIInChI=1S/C18H21F2N/c1-17(19,20)18(11-12-18)10-9-14-6-5-8-16-15(14)7-3-4-13-21(16)2/h5-6,8H,3-4,7,11-13H2,1-2H3
InChIKeyXOTOTWHXCXNBHV-UHFFFAOYSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine (CID 156800240) is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine is CN1CCCCc2c(C#CC3(C(C)(F)F)CC3)cccc21.
What is the InChIKey of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is XOTOTWHXCXNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N/c1-17(19,20)18(11-12-18)10-9-14-6-5-8-16-15(14)7-3-4-13-21(16)2/h5-6,8H,3-4,7,11-13H2,1-2H3.
What are the key properties of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 289.37 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 156800240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).