N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide

C18H15ClF3NO4 — CID 56797316

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide
SMILESO=C(NOCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c19-14-7-11(8-15-16(14)26-6-2-5-25-15)10-27-23-17(24)12-3-1-4-13(9-12)18(20,21)22/h1,3-4,7-9H,2,5-6,10H2,(H,23,24)
InChIKeyDYNLTJOYJWQVKT-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.38
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide (PubChem CID 56797316) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide
PubChem CID56797316
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide
SMILESO=C(NOCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c19-14-7-11(8-15-16(14)26-6-2-5-25-15)10-27-23-17(24)12-3-1-4-13(9-12)18(20,21)22/h1,3-4,7-9H,2,5-6,10H2,(H,23,24)
InChIKeyDYNLTJOYJWQVKT-UHFFFAOYSA-N
XLogP4.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)benzamide
CID 55856487
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
CID 8748501
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide (CID 56797316) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide is O=C(NOCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is DYNLTJOYJWQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c19-14-7-11(8-15-16(14)26-6-2-5-25-15)10-27-23-17(24)12-3-1-4-13(9-12)18(20,21)22/h1,3-4,7-9H,2,5-6,10H2,(H,23,24).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 401.77 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56797316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).