1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one

C16H20F3NO — CID 141161915

IUPAC1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H20F3NO/c1-2-3-7-15(21)20-10-5-4-6-12-8-9-13(11-14(12)20)16(17,18)19/h8-9,11H,2-7,10H2,1H3
InChIKeyAMJQZIKMWMNORR-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.56
Rot. Bonds3

About 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one

1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one (PubChem CID 141161915) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one
PubChem CID141161915
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H20F3NO/c1-2-3-7-15(21)20-10-5-4-6-12-8-9-13(11-14(12)20)16(17,18)19/h8-9,11H,2-7,10H2,1H3
InChIKeyAMJQZIKMWMNORR-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
propan-2-yl 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
3,3-dimethyl-N-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]heptanamide
CID 56976832
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
(3-methyl-2H-imidazol-1-yl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 22047853
7-amino-1-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)heptan-1-one
CID 119783373
1-[5-(2-bromo-2-methylpropyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82259566
ethane;1-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 143643900
ethane;1-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 143643842
(3-methyl-2H-imidazol-1-yl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;hydroiodide
CID 175238221
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
(5-bromo-2-hydroxyphenyl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 10092366

Frequently Asked Questions

What is the IUPAC name of 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one?
The IUPAC name of 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one (CID 141161915) is 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one?
The canonical SMILES for 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one is CCCCC(=O)N1CCCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one?
The InChIKey is AMJQZIKMWMNORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-2-3-7-15(21)20-10-5-4-6-12-8-9-13(11-14(12)20)16(17,18)19/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one?
1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one has a molecular weight of 299.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one is sourced from PubChem (CID 141161915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).