trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol

C12H15F2NO — CID 102730953

IUPACtrans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c13-8-5-9(14)7-10(6-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1
InChIKeyRIRFNHDBWLSNSX-RYUDHWBXSA-N
MW227.25 g/mol
LogP2.68
Rot. Bonds2

About trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol

trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol (PubChem CID 102730953) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol
PubChem CID102730953
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Nametrans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c13-8-5-9(14)7-10(6-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1
InChIKeyRIRFNHDBWLSNSX-RYUDHWBXSA-N
XLogP2.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol (CID 102730953) is trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Nc1cc(F)cc(F)c1.
What is the InChIKey of trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol?
The InChIKey is RIRFNHDBWLSNSX-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-8-5-9(14)7-10(6-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol?
trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol has a molecular weight of 227.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 102730953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).