1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C23H26ClF3N2O — CID 86629604

IUPAC1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H26ClF3N2O/c1-22(2,3)17-7-4-15(5-8-17)14-28-20-18-11-13-29(21(30)23(25,26)27)12-10-16(18)6-9-19(20)24/h4-9,28H,10-14H2,1-3H3
InChIKeyKSCUXRAERZOJMM-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.74
Rot. Bonds3

About 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86629604) has the molecular formula C23H26ClF3N2O and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86629604
Molecular FormulaC23H26ClF3N2O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H26ClF3N2O/c1-22(2,3)17-7-4-15(5-8-17)14-28-20-18-11-13-29(21(30)23(25,26)27)12-10-16(18)6-9-19(20)24/h4-9,28H,10-14H2,1-3H3
InChIKeyKSCUXRAERZOJMM-UHFFFAOYSA-N
XLogP5.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86629604) is 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is KSCUXRAERZOJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O/c1-22(2,3)17-7-4-15(5-8-17)14-28-20-18-11-13-29(21(30)23(25,26)27)12-10-16(18)6-9-19(20)24/h4-9,28H,10-14H2,1-3H3.
What are the key properties of 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 438.92 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86629604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).