2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C19H17ClF3NO2 — CID 21271453

IUPAC2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC(CCCl)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO2/c20-9-8-15-12-24(18(25)16-6-1-2-7-17(16)26-15)11-13-4-3-5-14(10-13)19(21,22)23/h1-7,10,15H,8-9,11-12H2
InChIKeyXDDJXAXAKOZXSM-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.74
Rot. Bonds4

About 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 21271453) has the molecular formula C19H17ClF3NO2 and a molecular weight of 383.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID21271453
Molecular FormulaC19H17ClF3NO2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Name2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC(CCCl)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO2/c20-9-8-15-12-24(18(25)16-6-1-2-7-17(16)26-15)11-13-4-3-5-14(10-13)19(21,22)23/h1-7,10,15H,8-9,11-12H2
InChIKeyXDDJXAXAKOZXSM-UHFFFAOYSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]isoindole-1,3-dione
CID 167217915
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114671510
5-pyrrolidin-3-yl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115065111
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
CID 141101704
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 21271453) is 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC(CCCl)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is XDDJXAXAKOZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO2/c20-9-8-15-12-24(18(25)16-6-1-2-7-17(16)26-15)11-13-4-3-5-14(10-13)19(21,22)23/h1-7,10,15H,8-9,11-12H2.
What are the key properties of 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 383.80 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 21271453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).