(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol

C13H25F2NO2 — CID 171594276

IUPAC(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(C)(C)O
InChIInChI=1S/C13H25F2NO2/c1-9(11(16)12(2,3)17)18-8-10-4-6-13(14,15)7-5-10/h9-11,17H,4-8,16H2,1-3H3/t9-,11+/m1/s1
InChIKeyQRWSVTKGMXLJCT-KOLCDFICSA-N
MW265.34 g/mol
LogP2.32
Rot. Bonds5

About (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol

(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol (PubChem CID 171594276) has the molecular formula C13H25F2NO2 and a molecular weight of 265.34 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol
PubChem CID171594276
Molecular FormulaC13H25F2NO2
Molecular Weight265.34 g/mol
Exact Mass265.19
IUPAC Name(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(C)(C)O
InChIInChI=1S/C13H25F2NO2/c1-9(11(16)12(2,3)17)18-8-10-4-6-13(14,15)7-5-10/h9-11,17H,4-8,16H2,1-3H3/t9-,11+/m1/s1
InChIKeyQRWSVTKGMXLJCT-KOLCDFICSA-N
XLogP2.32
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol with MolForge

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Related Compounds

(3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-1-propan-2-yloxypentan-3-ol
CID 57106503
1-(Cyclohexylmethoxy)-3-(4,4-difluorocyclohexyl)oxypropan-2-amine
CID 164604618
(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
CID 164604630
(2R,3R)-3-(cyclohexylmethoxy)-1-(trifluoromethoxy)butan-2-amine
CID 164604710
(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine
CID 164604989
(2R,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
CID 171593803
(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
CID 171594028
3-(Cyclohexylmethoxy)-1-(trifluoromethoxy)butan-2-amine
CID 175494949
trans-(2R,3R)-3-amino-12,12-difluoro-2,8-dimethyl-1,5-dioxacyclohexadecan-8-ol
CID 178708518
3-(2-Ethylcyclohexyl)oxy-4,4,4-trifluorobutan-2-amine
CID 61647675
2-(2-Ethylcyclohexyl)oxy-1,1,1-trifluoropentan-3-amine
CID 61647676
4,4,4-Trifluoro-3-(2-methylcyclohexyl)oxybutan-2-amine
CID 61647729

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol?
The IUPAC name of (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol (CID 171594276) is (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol.
What is the SMILES notation for (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol?
The canonical SMILES for (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(C)(C)O.
What is the InChIKey of (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol?
The InChIKey is QRWSVTKGMXLJCT-KOLCDFICSA-N. The full InChI is InChI=1S/C13H25F2NO2/c1-9(11(16)12(2,3)17)18-8-10-4-6-13(14,15)7-5-10/h9-11,17H,4-8,16H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol?
(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol has a molecular weight of 265.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol is sourced from PubChem (CID 171594276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).