(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol

C9H16F2O — CID 177300411

IUPAC(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C9H16F2O/c1-5(2)6-3-7(10)8(11)4-9(6)12/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeySNNNWHYSTGRFPT-KZVJFYERSA-N
MW178.22 g/mol
LogP2.09
Rot. Bonds1

About (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol

(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol (PubChem CID 177300411) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol
PubChem CID177300411
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C9H16F2O/c1-5(2)6-3-7(10)8(11)4-9(6)12/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeySNNNWHYSTGRFPT-KZVJFYERSA-N
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
CID 157009791
(1S)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 91437445
cis-(2R,5R)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 157009951
(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
CID 130918219
1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone
CID 142932088
cis-(1R,2S)-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 162463333
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903
trans-(1S,2R)-1-fluoro-2-propan-2-ylcyclopentane
CID 167274571
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
trans-(1R,5R)-5-amino-2-propan-2-ylcyclohexan-1-ol
CID 130207945
cis-(1R,2R)-2-propan-2-ylcyclobutan-1-ol
CID 153486186

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol (CID 177300411) is (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol is CC(C)[C@@H]1C[C@@H](F)[C@@H](F)C[C@@H]1O.
What is the InChIKey of (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is SNNNWHYSTGRFPT-KZVJFYERSA-N. The full InChI is InChI=1S/C9H16F2O/c1-5(2)6-3-7(10)8(11)4-9(6)12/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol?
(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 178.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 177300411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).