(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine

C16H29F2NO3 — CID 164604612

IUPAC(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)COC1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO3/c1-12(21-10-13-4-8-20-9-5-13)15(19)11-22-14-2-6-16(17,18)7-3-14/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1
InChIKeyQKNFLQQQXVLXLD-IUODEOHRSA-N
MW321.41 g/mol
LogP2.74
Rot. Bonds7

About (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine

(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine (PubChem CID 164604612) has the molecular formula C16H29F2NO3 and a molecular weight of 321.41 g/mol. Its IUPAC name is (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine
PubChem CID164604612
Molecular FormulaC16H29F2NO3
Molecular Weight321.41 g/mol
Exact Mass321.21
IUPAC Name(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)COC1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO3/c1-12(21-10-13-4-8-20-9-5-13)15(19)11-22-14-2-6-16(17,18)7-3-14/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1
InChIKeyQKNFLQQQXVLXLD-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine?
The IUPAC name of (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine (CID 164604612) is (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine.
What is the SMILES notation for (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine?
The canonical SMILES for (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine is C[C@@H](OCC1CCOCC1)[C@H](N)COC1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine?
The InChIKey is QKNFLQQQXVLXLD-IUODEOHRSA-N. The full InChI is InChI=1S/C16H29F2NO3/c1-12(21-10-13-4-8-20-9-5-13)15(19)11-22-14-2-6-16(17,18)7-3-14/h12-15H,2-11,19H2,1H3/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine?
(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)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)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-amine is sourced from PubChem (CID 164604612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).