2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C20H17F6NO2 — CID 12624822

IUPAC2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOc1cc2c(cc1C(F)(F)F)CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C20H17F6NO2/c1-29-17-10-14-13(9-16(17)19(21,22)23)7-8-27(18(28)20(24,25)26)11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3
InChIKeyIMVFSCGMHOHJBA-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.79
Rot. Bonds2

About 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 12624822) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID12624822
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOc1cc2c(cc1C(F)(F)F)CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C20H17F6NO2/c1-29-17-10-14-13(9-16(17)19(21,22)23)7-8-27(18(28)20(24,25)26)11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3
InChIKeyIMVFSCGMHOHJBA-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(6-Methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]acetamide
CID 11185529
Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-N-methyl-
CID 3071638
(4-Methoxy-6,7-dihydro-5H-dibenzo[a,c]cyclohepten-6-ylmethyl)-methoxymethyl-amine
CID 10244841
N-[2-[3-(fluoromethyl)-7-methoxynaphthalen-1-yl]ethyl]acetamide
CID 57381553
4-(4-Fluorophenyl)-1-(4-methoxy-2,5-dimethylbenzyl)-1,2,3,6-tetrahydropyridine
CID 782013
7-Methoxy-1-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10015414
Methyl [3,5-bis(trifluoromethyl)benzyl]{[2'-methoxy-5'-methyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11261706
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-iodo-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11527580
Methyl [3,5-bis(trifluoromethyl)benzyl][(4-cyano-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]carbamate
CID 11613843
(3,5-Bis-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-carbamic acid methyl ester
CID 11614176
Methyl [3,5-bis(trifluoromethyl)benzyl]{[5'-ethyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11699920
7-Methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 90743493

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 12624822) is 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is COc1cc2c(cc1C(F)(F)F)CCN(C(=O)C(F)(F)F)CC2c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is IMVFSCGMHOHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2/c1-29-17-10-14-13(9-16(17)19(21,22)23)7-8-27(18(28)20(24,25)26)11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 417.35 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 12624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).