1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C13H13ClF3NO — CID 22292806

IUPAC1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyUXBDPZUGINVRNA-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.39
Rot. Bonds

About 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22292806) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID22292806
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyUXBDPZUGINVRNA-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 22292806) is 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is CC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21.
What is the InChIKey of 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is UXBDPZUGINVRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 291.70 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).