trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol

C12H14BrF2NO — CID 102731340

IUPACtrans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c13-7-5-8(14)12(9(15)6-7)16-10-3-1-2-4-11(10)17/h5-6,10-11,16-17H,1-4H2/t10-,11-/m1/s1
InChIKeyFYXKDKATGHMADS-GHMZBOCLSA-N
MW306.15 g/mol
LogP3.44
Rot. Bonds2

About trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol

trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol (PubChem CID 102731340) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol
PubChem CID102731340
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Nametrans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c13-7-5-8(14)12(9(15)6-7)16-10-3-1-2-4-11(10)17/h5-6,10-11,16-17H,1-4H2/t10-,11-/m1/s1
InChIKeyFYXKDKATGHMADS-GHMZBOCLSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol (CID 102731340) is trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1c(F)cc(Br)cc1F.
What is the InChIKey of trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol?
The InChIKey is FYXKDKATGHMADS-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-7-5-8(14)12(9(15)6-7)16-10-3-1-2-4-11(10)17/h5-6,10-11,16-17H,1-4H2/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol?
trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol has a molecular weight of 306.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromo-2,6-difluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 102731340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).