3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C14H19F3N2O — CID 67264544

IUPAC3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCO[C@@H](CN1CCc2ccc(N)cc2CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-20-13(14(15,16)17)9-19-6-4-10-2-3-12(18)8-11(10)5-7-19/h2-3,8,13H,4-7,9,18H2,1H3/t13-/m0/s1
InChIKeySKMRWWSXCDAHIC-ZDUSSCGKSA-N
MW288.31 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine

3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 67264544) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound Name3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID67264544
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCO[C@@H](CN1CCc2ccc(N)cc2CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-20-13(14(15,16)17)9-19-6-4-10-2-3-12(18)8-11(10)5-7-19/h2-3,8,13H,4-7,9,18H2,1H3/t13-/m0/s1
InChIKeySKMRWWSXCDAHIC-ZDUSSCGKSA-N
XLogP2.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.25
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-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 67264544) is 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine is CO[C@@H](CN1CCc2ccc(N)cc2CC1)C(F)(F)F.
What is the InChIKey of 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is SKMRWWSXCDAHIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-20-13(14(15,16)17)9-19-6-4-10-2-3-12(18)8-11(10)5-7-19/h2-3,8,13H,4-7,9,18H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 288.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3,3,3-trifluoro-2-methoxypropyl]-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 67264544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).