N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide

C17H20BrF2N3O2S — CID 142420276

IUPACN-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide
SMILESCN1CCCNS1=O.Fc1ccccc1.O=CNc1ccc(F)c(Br)c1
InChIInChI=1S/C7H5BrFNO.C6H5F.C4H10N2OS/c8-6-3-5(10-4-11)1-2-7(6)9;7-6-4-2-1-3-5-6;1-6-4-2-3-5-8(6)7/h1-4H,(H,10,11);1-5H;5H,2-4H2,1H3
InChIKeyGORJYYFSGGGWGG-UHFFFAOYSA-N
MW448.33 g/mol
LogP3.47
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide

N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide (PubChem CID 142420276) has the molecular formula C17H20BrF2N3O2S and a molecular weight of 448.33 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide
PubChem CID142420276
Molecular FormulaC17H20BrF2N3O2S
Molecular Weight448.33 g/mol
Exact Mass447.04
IUPAC NameN-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide
SMILESCN1CCCNS1=O.Fc1ccccc1.O=CNc1ccc(F)c(Br)c1
InChIInChI=1S/C7H5BrFNO.C6H5F.C4H10N2OS/c8-6-3-5(10-4-11)1-2-7(6)9;7-6-4-2-1-3-5-6;1-6-4-2-3-5-8(6)7/h1-4H,(H,10,11);1-5H;5H,2-4H2,1H3
InChIKeyGORJYYFSGGGWGG-UHFFFAOYSA-N
XLogP3.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 144870304
3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
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N-(3-bromo-4-fluorophenyl)-1-methylindazole-3-carboxamide
CID 103118370
N-(3-bromo-4-fluorophenyl)-2-(ethylamino)benzamide
CID 104779865
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
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3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide (CID 142420276) is N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide is CN1CCCNS1=O.Fc1ccccc1.O=CNc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide?
The InChIKey is GORJYYFSGGGWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO.C6H5F.C4H10N2OS/c8-6-3-5(10-4-11)1-2-7(6)9;7-6-4-2-1-3-5-6;1-6-4-2-3-5-8(6)7/h1-4H,(H,10,11);1-5H;5H,2-4H2,1H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide?
N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide has a molecular weight of 448.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide is sourced from PubChem (CID 142420276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).