2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C19H18F4N2O — CID 87119095

IUPAC2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2cccc(NCc3ccccc3F)c2CC1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O/c20-16-6-2-1-4-14(16)12-24-17-7-3-5-13-8-10-25(11-9-15(13)17)18(26)19(21,22)23/h1-7,24H,8-12H2
InChIKeyUNDGJFKFJMPPKL-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.93
Rot. Bonds3

About 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 87119095) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID87119095
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2cccc(NCc3ccccc3F)c2CC1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O/c20-16-6-2-1-4-14(16)12-24-17-7-3-5-13-8-10-25(11-9-15(13)17)18(26)19(21,22)23/h1-7,24H,8-12H2
InChIKeyUNDGJFKFJMPPKL-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 121379013
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
2,3-difluoro-N-[(2-fluorophenyl)methyl]aniline
CID 61075368
2,2,2-trifluoro-1-[4-(7-fluoro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]ethanone
CID 110725162
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]methanone
CID 109281425
4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylic acid
CID 18444483
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143097741
1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629604

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 87119095) is 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(N1CCc2cccc(NCc3ccccc3F)c2CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is UNDGJFKFJMPPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O/c20-16-6-2-1-4-14(16)12-24-17-7-3-5-13-8-10-25(11-9-15(13)17)18(26)19(21,22)23/h1-7,24H,8-12H2.
What are the key properties of 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 366.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 87119095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).