N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17BrFNO3 — CID 55579339

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C18H17BrFNO3/c1-11-17(24-16-6-4-3-5-15(16)23-11)18(22)21(2)10-12-9-13(19)7-8-14(12)20/h3-9,11,17H,10H2,1-2H3
InChIKeyFJUHDPCPRPAYBZ-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.78
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 55579339) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID55579339
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C18H17BrFNO3/c1-11-17(24-16-6-4-3-5-15(16)23-11)18(22)21(2)10-12-9-13(19)7-8-14(12)20/h3-9,11,17H,10H2,1-2H3
InChIKeyFJUHDPCPRPAYBZ-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 55579339) is N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FJUHDPCPRPAYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-11-17(24-16-6-4-3-5-15(16)23-11)18(22)21(2)10-12-9-13(19)7-8-14(12)20/h3-9,11,17H,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 55579339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).