cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol

C13H15BrF2O2 — CID 67262123

IUPACcis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol
SMILESC[C@@]1(O)CCC[C@@H](Oc2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C13H15BrF2O2/c1-12(17)8-2-3-11(13(12,15)16)18-10-6-4-9(14)5-7-10/h4-7,11,17H,2-3,8H2,1H3/t11-,12-/m1/s1
InChIKeyCNOBMNUHCALHIM-VXGBXAGGSA-N
MW321.16 g/mol
LogP3.77
Rot. Bonds2

About cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol

cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol (PubChem CID 67262123) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol
PubChem CID67262123
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Namecis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol
SMILESC[C@@]1(O)CCC[C@@H](Oc2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C13H15BrF2O2/c1-12(17)8-2-3-11(13(12,15)16)18-10-6-4-9(14)5-7-10/h4-7,11,17H,2-3,8H2,1H3/t11-,12-/m1/s1
InChIKeyCNOBMNUHCALHIM-VXGBXAGGSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol?
The IUPAC name of cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol (CID 67262123) is cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol?
The canonical SMILES for cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol is C[C@@]1(O)CCC[C@@H](Oc2ccc(Br)cc2)C1(F)F.
What is the InChIKey of cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol?
The InChIKey is CNOBMNUHCALHIM-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-12(17)8-2-3-11(13(12,15)16)18-10-6-4-9(14)5-7-10/h4-7,11,17H,2-3,8H2,1H3/t11-,12-/m1/s1.
What are the key properties of cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol?
cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol has a molecular weight of 321.16 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-(4-bromophenoxy)-2,2-difluoro-1-methylcyclohexan-1-ol is sourced from PubChem (CID 67262123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).