(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

C23H22F5NO — CID 155217307

IUPAC(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H22F5NO/c24-22(25)12-20(13-22)21(30)29-9-1-2-16-7-8-18(10-19(16)14-29)17-5-3-15(4-6-17)11-23(26,27)28/h3-8,10,20H,1-2,9,11-14H2
InChIKeyACLGMOSVDBKUKR-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.78
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (PubChem CID 155217307) has the molecular formula C23H22F5NO and a molecular weight of 423.43 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
PubChem CID155217307
Molecular FormulaC23H22F5NO
Molecular Weight423.43 g/mol
Exact Mass423.16
IUPAC Name(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H22F5NO/c24-22(25)12-20(13-22)21(30)29-9-1-2-16-7-8-18(10-19(16)14-29)17-5-3-15(4-6-17)11-23(26,27)28/h3-8,10,20H,1-2,9,11-14H2
InChIKeyACLGMOSVDBKUKR-UHFFFAOYSA-N
XLogP5.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3,3-difluorocyclobutyl)ethenyl]-8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 146427890
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110806562
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (CID 155217307) is (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is O=C(C1CC(F)(F)C1)N1CCCc2ccc(-c3ccc(CC(F)(F)F)cc3)cc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The InChIKey is ACLGMOSVDBKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO/c24-22(25)12-20(13-22)21(30)29-9-1-2-16-7-8-18(10-19(16)14-29)17-5-3-15(4-6-17)11-23(26,27)28/h3-8,10,20H,1-2,9,11-14H2.
What are the key properties of (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
(3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone has a molecular weight of 423.43 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[8-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is sourced from PubChem (CID 155217307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).