(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane

C6H7BrClFO — CID 10353779

IUPAC(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane
SMILESF[C@]1(Cl)CCC[C@@]2(Br)O[C@@H]12
InChIInChI=1S/C6H7BrClFO/c7-5-2-1-3-6(8,9)4(5)10-5/h4H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyVQCUFRFRCYFTNG-HSUXUTPPSA-N
MW229.48 g/mol
LogP2.56
Rot. Bonds

About (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane

(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane (PubChem CID 10353779) has the molecular formula C6H7BrClFO and a molecular weight of 229.48 g/mol. Its IUPAC name is (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane
PubChem CID10353779
Molecular FormulaC6H7BrClFO
Molecular Weight229.48 g/mol
Exact Mass227.94
IUPAC Name(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane
SMILESF[C@]1(Cl)CCC[C@@]2(Br)O[C@@H]12
InChIInChI=1S/C6H7BrClFO/c7-5-2-1-3-6(8,9)4(5)10-5/h4H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyVQCUFRFRCYFTNG-HSUXUTPPSA-N
XLogP2.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,6S)-2,2,6-trichloro-6-fluorocyclohexan-1-ol
CID 10376231
(1R)-1,5,5-trifluoro-7-oxabicyclo[4.1.0]heptane
CID 148803960
2,6-dichloro-2,6-difluorocyclohexane-1,1-diol
CID 18970970
1-chloro-1,2-difluorocyclopropane
CID 69232639
1-fluoro-13-oxabicyclo[10.1.0]tridecane
CID 11052651
2,2,6-trichloro-6-fluorocyclohexane-1,1-diol
CID 18970946
cis-(1R,2R)-2-chloro-2-fluorocyclopropan-1-amine
CID 72943153
3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene
CID 175896210
1,1-dichlorocyclobutane;hydrofluoride
CID 174902728
cis-(1R,2R)-2-chloro-2-fluorocyclopropan-1-amine;hydrochloride
CID 72943152
1-chloro-9-oxabicyclo[3.3.1]nonane
CID 5324855
(1-fluorocyclobutyl)phosphane
CID 134406254

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane (CID 10353779) is (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane is F[C@]1(Cl)CCC[C@@]2(Br)O[C@@H]12.
What is the InChIKey of (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VQCUFRFRCYFTNG-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H7BrClFO/c7-5-2-1-3-6(8,9)4(5)10-5/h4H,1-3H2/t4-,5-,6-/m1/s1.
What are the key properties of (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane?
(1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane has a molecular weight of 229.48 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-bromo-5-chloro-5-fluoro-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10353779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).