(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate

C12H13ClF3NO4S — CID 86653987

IUPAC(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate
SMILESCC1(C)CNC(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C12H13ClF3NO4S/c1-11(2)6-17-10(21-22(18,19)12(14,15)16)8-5-7(13)3-4-9(8)20-11/h3-5,10,17H,6H2,1-2H3
InChIKeyPVCZRULIXYLPEA-UHFFFAOYSA-N
MW359.75 g/mol
LogP2.97
Rot. Bonds2

About (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate

(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate (PubChem CID 86653987) has the molecular formula C12H13ClF3NO4S and a molecular weight of 359.75 g/mol. Its IUPAC name is (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate
PubChem CID86653987
Molecular FormulaC12H13ClF3NO4S
Molecular Weight359.75 g/mol
Exact Mass359.02
IUPAC Name(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate
SMILESCC1(C)CNC(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C12H13ClF3NO4S/c1-11(2)6-17-10(21-22(18,19)12(14,15)16)8-5-7(13)3-4-9(8)20-11/h3-5,10,17H,6H2,1-2H3
InChIKeyPVCZRULIXYLPEA-UHFFFAOYSA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-chloro-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104949160
7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine
CID 84621622
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-propan-2-ylurea
CID 11403735
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-ethylurea
CID 11208334
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
CID 53496008
sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
CID 140749008
(1R,9S)-4-chloro-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168181
4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559634
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
CID 139979988

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate (CID 86653987) is (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate is CC1(C)CNC(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2O1.
What is the InChIKey of (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate?
The InChIKey is PVCZRULIXYLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO4S/c1-11(2)6-17-10(21-22(18,19)12(14,15)16)8-5-7(13)3-4-9(8)20-11/h3-5,10,17H,6H2,1-2H3.
What are the key properties of (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate?
(7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate has a molecular weight of 359.75 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86653987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).