trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol

C12H23F2NO2 — CID 138052864

IUPACtrans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CC[C@@H](O)[C@H](NCC(C)(O)C(F)F)C1
InChIInChI=1S/C12H23F2NO2/c1-11(2)5-4-9(16)8(6-11)15-7-12(3,17)10(13)14/h8-10,15-17H,4-7H2,1-3H3/t8-,9-,12?/m1/s1
InChIKeyNDWNAPGRUMEINS-LSLJNABFSA-N
MW251.32 g/mol
LogP1.53
Rot. Bonds4

About trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol

trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol (PubChem CID 138052864) has the molecular formula C12H23F2NO2 and a molecular weight of 251.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol
PubChem CID138052864
Molecular FormulaC12H23F2NO2
Molecular Weight251.32 g/mol
Exact Mass251.17
IUPAC Nametrans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CC[C@@H](O)[C@H](NCC(C)(O)C(F)F)C1
InChIInChI=1S/C12H23F2NO2/c1-11(2)5-4-9(16)8(6-11)15-7-12(3,17)10(13)14/h8-10,15-17H,4-7H2,1-3H3/t8-,9-,12?/m1/s1
InChIKeyNDWNAPGRUMEINS-LSLJNABFSA-N
XLogP1.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol (CID 138052864) is trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol is CC1(C)CC[C@@H](O)[C@H](NCC(C)(O)C(F)F)C1.
What is the InChIKey of trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is NDWNAPGRUMEINS-LSLJNABFSA-N. The full InChI is InChI=1S/C12H23F2NO2/c1-11(2)5-4-9(16)8(6-11)15-7-12(3,17)10(13)14/h8-10,15-17H,4-7H2,1-3H3/t8-,9-,12?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol?
trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 251.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3,3-difluoro-2-hydroxy-2-methylpropyl)amino]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 138052864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).