6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine

C19H23F2N — CID 166547642

IUPAC6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)N1CCCCc2c(C#CC3(C(F)F)CC3)cccc21
InChIInChI=1S/C19H23F2N/c1-14(2)22-13-4-3-7-16-15(6-5-8-17(16)22)9-10-19(11-12-19)18(20)21/h5-6,8,14,18H,3-4,7,11-13H2,1-2H3
InChIKeyNUQOTMYZJHJPTG-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.63
Rot. Bonds2

About 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine

6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 166547642) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID166547642
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)N1CCCCc2c(C#CC3(C(F)F)CC3)cccc21
InChIInChI=1S/C19H23F2N/c1-14(2)22-13-4-3-7-16-15(6-5-8-17(16)22)9-10-19(11-12-19)18(20)21/h5-6,8,14,18H,3-4,7,11-13H2,1-2H3
InChIKeyNUQOTMYZJHJPTG-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine (CID 166547642) is 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine is CC(C)N1CCCCc2c(C#CC3(C(F)F)CC3)cccc21.
What is the InChIKey of 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is NUQOTMYZJHJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N/c1-14(2)22-13-4-3-7-16-15(6-5-8-17(16)22)9-10-19(11-12-19)18(20)21/h5-6,8,14,18H,3-4,7,11-13H2,1-2H3.
What are the key properties of 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 303.40 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 166547642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).