2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine

C24H24F5N — CID 146427890

IUPAC2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESC=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C24H24F5N/c1-16(22-13-23(25,26)14-22)30-10-2-3-18-8-9-20(11-21(18)15-30)19-6-4-17(5-7-19)12-24(27,28)29/h4-9,11,22H,1-3,10,12-15H2
InChIKeyZKHNYUKMVXMZNM-UHFFFAOYSA-N
MW421.45 g/mol
LogP6.77
Rot. Bonds4

About 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine

2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 146427890) has the molecular formula C24H24F5N and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID146427890
Molecular FormulaC24H24F5N
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESC=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C24H24F5N/c1-16(22-13-23(25,26)14-22)30-10-2-3-18-8-9-20(11-21(18)15-30)19-6-4-17(5-7-19)12-24(27,28)29/h4-9,11,22H,1-3,10,12-15H2
InChIKeyZKHNYUKMVXMZNM-UHFFFAOYSA-N
XLogP6.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 146427890) is 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine is C=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is ZKHNYUKMVXMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N/c1-16(22-13-23(25,26)14-22)30-10-2-3-18-8-9-20(11-21(18)15-30)19-6-4-17(5-7-19)12-24(27,28)29/h4-9,11,22H,1-3,10,12-15H2.
What are the key properties of 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 421.45 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 146427890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).