5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide

C9H12Br2FNO — CID 174889721

IUPAC5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide
SMILESFC1=CCC(CBr)(CBr)C=C1.NC=O
InChIInChI=1S/C8H9Br2F.CH3NO/c9-5-8(6-10)3-1-7(11)2-4-8;2-1-3/h1-3H,4-6H2;1H,(H2,2,3)
InChIKeyXWSJAUGFATWRFE-UHFFFAOYSA-N
MW329.01 g/mol
LogP2.68
Rot. Bonds2

About 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide

5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide (PubChem CID 174889721) has the molecular formula C9H12Br2FNO and a molecular weight of 329.01 g/mol. Its IUPAC name is 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide.

Molecular Properties

Compound Name5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide
PubChem CID174889721
Molecular FormulaC9H12Br2FNO
Molecular Weight329.01 g/mol
Exact Mass326.93
IUPAC Name5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide
SMILESFC1=CCC(CBr)(CBr)C=C1.NC=O
InChIInChI=1S/C8H9Br2F.CH3NO/c9-5-8(6-10)3-1-7(11)2-4-8;2-1-3/h1-3H,4-6H2;1H,(H2,2,3)
InChIKeyXWSJAUGFATWRFE-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide?
The IUPAC name of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide (CID 174889721) is 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide.
What is the SMILES notation for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide?
The canonical SMILES for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide is FC1=CCC(CBr)(CBr)C=C1.NC=O.
What is the InChIKey of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide?
The InChIKey is XWSJAUGFATWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2F.CH3NO/c9-5-8(6-10)3-1-7(11)2-4-8;2-1-3/h1-3H,4-6H2;1H,(H2,2,3).
What are the key properties of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide?
5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide has a molecular weight of 329.01 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide is sourced from PubChem (CID 174889721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).