(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine

C16H29F2NO3 — CID 164604989

IUPAC(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCOCC1
InChIInChI=1S/C16H29F2NO3/c1-12(15(19)11-22-14-4-8-20-9-5-14)21-10-13-2-6-16(17,18)7-3-13/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1
InChIKeyZHDANOYAMMLUSE-IUODEOHRSA-N
MW321.41 g/mol
LogP2.74
Rot. Bonds7

About (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine

(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine (PubChem CID 164604989) has the molecular formula C16H29F2NO3 and a molecular weight of 321.41 g/mol. Its IUPAC name is (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine
PubChem CID164604989
Molecular FormulaC16H29F2NO3
Molecular Weight321.41 g/mol
Exact Mass321.21
IUPAC Name(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCOCC1
InChIInChI=1S/C16H29F2NO3/c1-12(15(19)11-22-14-4-8-20-9-5-14)21-10-13-2-6-16(17,18)7-3-13/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1
InChIKeyZHDANOYAMMLUSE-IUODEOHRSA-N
XLogP2.74
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine with MolForge

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Related Compounds

(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine
CID 164604612
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-(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
(3S,4R)-3-amino-4-[(4,4-difluorocyclohexyl)methoxy]-2-methylpentan-2-ol
CID 171594276
3-(Cyclohexylmethoxy)-1-(trifluoromethoxy)butan-2-amine
CID 175494949
(9R,10R)-3,3-difluoro-9-methyl-8,12-dioxaspiro[5.10]hexadecan-10-amine
CID 178708409
3,3,3-Trifluoro-2-(2-methylcyclohexyl)oxypropan-1-amine
CID 43752925
3-(2-Ethylcyclohexyl)oxy-4,4,4-trifluorobutan-2-amine
CID 61647675
2-(2-Ethylcyclohexyl)oxy-1,1,1-trifluoropentan-3-amine
CID 61647676

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine?
The IUPAC name of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine (CID 164604989) is (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine.
What is the SMILES notation for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine?
The canonical SMILES for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCOCC1.
What is the InChIKey of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine?
The InChIKey is ZHDANOYAMMLUSE-IUODEOHRSA-N. The full InChI is InChI=1S/C16H29F2NO3/c1-12(15(19)11-22-14-4-8-20-9-5-14)21-10-13-2-6-16(17,18)7-3-13/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine?
(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine has a molecular weight of 321.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(oxan-4-yloxy)butan-2-amine is sourced from PubChem (CID 164604989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).