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

C14H19F3N2O — CID 67264545

IUPAC3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCOC(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
InChIKeySKMRWWSXCDAHIC-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.25
Rot. Bonds3

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

3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 67264545) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID67264545
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCOC(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
InChIKeySKMRWWSXCDAHIC-UHFFFAOYSA-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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Related Compounds

4-(Morpholinomethyl)-3-(trifluoromethyl)aniline
CID 59864213
4-[(2-Methoxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43138498
(4-(Morpholin-4-yl)-2-(trifluoromethyl)phenyl)methanamine
CID 39869111
Benzonitrile, 4-[(2-methoxyethyl)propylamino]-2-(trifluoromethyl)-
CID 11437632
3-(Trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-amine
CID 18943538
3-(Morpholin-4-ylmethyl)-4-(1,1,2,2,2-pentafluoroethyl)aniline
CID 21959471
4-(3-Dimethylamino-propyl)-3-(trifluoromethyl)aniline
CID 23155257
(2R,6S)-4-[3-(difluoromethyl)-4-propan-2-ylphenyl]-2,6-dimethylmorpholine
CID 58279202
3-(2,2-Difluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-amine
CID 58289872
N'-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 59864164
4-[[Tert-butyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 59864181
4-Diethylaminomethyl-3-trifluoromethyl-phenylamine
CID 59864195

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 67264545) is 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is COC(CN1CCc2ccc(N)cc2CC1)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is SKMRWWSXCDAHIC-UHFFFAOYSA-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.
What are the key properties of 3-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
3-(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-(3,3,3-trifluoro-2-methoxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 67264545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).