3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene

C10H13BrF2 — CID 70266486

IUPAC3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene
SMILESCC(Br)C1=CCC([C@@H](C)F)C(F)=C1
InChIInChI=1S/C10H13BrF2/c1-6(11)8-3-4-9(7(2)12)10(13)5-8/h3,5-7,9H,4H2,1-2H3/t6?,7-,9?/m1/s1
InChIKeyGKCUTAVXPGPSEP-KDIYEYIXSA-N
MW251.11 g/mol
LogP3.93
Rot. Bonds2

About 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene

3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene (PubChem CID 70266486) has the molecular formula C10H13BrF2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene
PubChem CID70266486
Molecular FormulaC10H13BrF2
Molecular Weight251.11 g/mol
Exact Mass250.02
IUPAC Name3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene
SMILESCC(Br)C1=CCC([C@@H](C)F)C(F)=C1
InChIInChI=1S/C10H13BrF2/c1-6(11)8-3-4-9(7(2)12)10(13)5-8/h3,5-7,9H,4H2,1-2H3/t6?,7-,9?/m1/s1
InChIKeyGKCUTAVXPGPSEP-KDIYEYIXSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene?
The IUPAC name of 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene (CID 70266486) is 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene?
The canonical SMILES for 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene is CC(Br)C1=CCC([C@@H](C)F)C(F)=C1.
What is the InChIKey of 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene?
The InChIKey is GKCUTAVXPGPSEP-KDIYEYIXSA-N. The full InChI is InChI=1S/C10H13BrF2/c1-6(11)8-3-4-9(7(2)12)10(13)5-8/h3,5-7,9H,4H2,1-2H3/t6?,7-,9?/m1/s1.
What are the key properties of 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene?
3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene has a molecular weight of 251.11 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 70266486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).