N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C12H9BrClF2NO4 — CID 18153351

IUPACN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1OC(F)F)C1=COCCO1
InChIInChI=1S/C12H9BrClF2NO4/c13-7-3-6(14)4-8(10(7)21-12(15)16)17-11(18)9-5-19-1-2-20-9/h3-5,12H,1-2H2,(H,17,18)
InChIKeyBGLQDNMFRZRUDU-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.53
Rot. Bonds4

About N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 18153351) has the molecular formula C12H9BrClF2NO4 and a molecular weight of 384.56 g/mol. Its IUPAC name is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID18153351
Molecular FormulaC12H9BrClF2NO4
Molecular Weight384.56 g/mol
Exact Mass382.94
IUPAC NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1OC(F)F)C1=COCCO1
InChIInChI=1S/C12H9BrClF2NO4/c13-7-3-6(14)4-8(10(7)21-12(15)16)17-11(18)9-5-19-1-2-20-9/h3-5,12H,1-2H2,(H,17,18)
InChIKeyBGLQDNMFRZRUDU-UHFFFAOYSA-N
XLogP3.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 18153351) is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1cc(Cl)cc(Br)c1OC(F)F)C1=COCCO1.
What is the InChIKey of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is BGLQDNMFRZRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2NO4/c13-7-3-6(14)4-8(10(7)21-12(15)16)17-11(18)9-5-19-1-2-20-9/h3-5,12H,1-2H2,(H,17,18).
What are the key properties of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 384.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 18153351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).