N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15ClF3NO4 — CID 42940244

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-10-16(27-15-5-3-2-4-14(15)26-10)17(24)23-12-8-11(19)6-7-13(12)25-9-18(20,21)22/h2-8,10,16H,9H2,1H3,(H,23,24)
InChIKeyLWYJHAJMAUGNGX-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.45
Rot. Bonds4

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42940244) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42940244
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-10-16(27-15-5-3-2-4-14(15)26-10)17(24)23-12-8-11(19)6-7-13(12)25-9-18(20,21)22/h2-8,10,16H,9H2,1H3,(H,23,24)
InChIKeyLWYJHAJMAUGNGX-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7393044
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-difluorobenzamide
CID 134027237
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 30473976
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
2-(4-chlorophenoxy)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134027239
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110891123
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
(E)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 98674038
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(difluoromethoxy)benzamide
CID 30473926

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42940244) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LWYJHAJMAUGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-10-16(27-15-5-3-2-4-14(15)26-10)17(24)23-12-8-11(19)6-7-13(12)25-9-18(20,21)22/h2-8,10,16H,9H2,1H3,(H,23,24).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 401.77 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42940244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).