3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

C14H20F2N2O — CID 67264329

IUPAC3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(C(CF)CF)CC2
InChIInChI=1S/C14H20F2N2O/c1-19-14-7-11-3-5-18(12(8-15)9-16)4-2-10(11)6-13(14)17/h6-7,12H,2-5,8-9,17H2,1H3
InChIKeyMLXUMGCEHDRNGP-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.99
Rot. Bonds4

About 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 67264329) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID67264329
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(C(CF)CF)CC2
InChIInChI=1S/C14H20F2N2O/c1-19-14-7-11-3-5-18(12(8-15)9-16)4-2-10(11)6-13(14)17/h6-7,12H,2-5,8-9,17H2,1H3
InChIKeyMLXUMGCEHDRNGP-UHFFFAOYSA-N
XLogP1.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 67264329) is 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.
What is the SMILES notation for 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is COc1cc2c(cc1N)CCN(C(CF)CF)CC2.
What is the InChIKey of 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is MLXUMGCEHDRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-19-14-7-11-3-5-18(12(8-15)9-16)4-2-10(11)6-13(14)17/h6-7,12H,2-5,8-9,17H2,1H3.
What are the key properties of 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 270.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-difluoropropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 67264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).