(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol

C12H23F2NO2 — CID 54487018

IUPAC(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol
SMILESC[C@H](O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C12H23F2NO2/c1-8(16)12(13,14)11(17)10(15)7-9-5-3-2-4-6-9/h8-11,16-17H,2-7,15H2,1H3/t8-,10-,11+/m0/s1
InChIKeyXTAIHURXULJVKA-INTQDDNPSA-N
MW251.32 g/mol
LogP1.66
Rot. Bonds5

About (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol

(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol (PubChem CID 54487018) has the molecular formula C12H23F2NO2 and a molecular weight of 251.32 g/mol. Its IUPAC name is (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol.

Molecular Properties

Compound Name(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol
PubChem CID54487018
Molecular FormulaC12H23F2NO2
Molecular Weight251.32 g/mol
Exact Mass251.17
IUPAC Name(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol
SMILESC[C@H](O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C12H23F2NO2/c1-8(16)12(13,14)11(17)10(15)7-9-5-3-2-4-6-9/h8-11,16-17H,2-7,15H2,1H3/t8-,10-,11+/m0/s1
InChIKeyXTAIHURXULJVKA-INTQDDNPSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-4-cyclohexyl-1,1,1-trifluorobutan-2-ol
CID 4337613
Iso (13-methyl-d14:0) sphinganine
CID 171117791
3-Amino-4,4-difluoro-2-methyltridecan-5-ol
CID 11666146
2(S)-Amino-1-cyclohexyl-4,4-difluoro-3(R),5(R)-dihydroxy-6-methylheptane
CID 14629908
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656
2,5-Diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18939543
5-Amino-6-cyclohexyl-1,1,1,2,2-pentafluorohexane-3,4-diol
CID 19391141
2-Amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol
CID 19736422
7,7-Diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 19881660
1,4-Diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
CID 20027209
3-Amino-4-cyclohexyl-1-cyclopropyl-1-fluoro-2-butanol
CID 21692242
(4R,5S)-5-amino-6-cyclohexyl-1,1,1,2,2-pentafluorohexane-3,4-diol
CID 22855346

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol?
The IUPAC name of (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol (CID 54487018) is (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol.
What is the SMILES notation for (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol?
The canonical SMILES for (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol is C[C@H](O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol?
The InChIKey is XTAIHURXULJVKA-INTQDDNPSA-N. The full InChI is InChI=1S/C12H23F2NO2/c1-8(16)12(13,14)11(17)10(15)7-9-5-3-2-4-6-9/h8-11,16-17H,2-7,15H2,1H3/t8-,10-,11+/m0/s1.
What are the key properties of (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol?
(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol has a molecular weight of 251.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol is sourced from PubChem (CID 54487018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).