(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol

C11H20F2N2O2 — CID 110128719

IUPAC(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol
SMILESO[C@@H]1[C@H](O)CCNC[C@H]1N1CCC(F)(F)CC1
InChIInChI=1S/C11H20F2N2O2/c12-11(13)2-5-15(6-3-11)8-7-14-4-1-9(16)10(8)17/h8-10,14,16-17H,1-7H2/t8-,9-,10+/m1/s1
InChIKeyRSINSEDTVMICNV-BBBLOLIVSA-N
MW250.29 g/mol
LogP-0.20
Rot. Bonds1

About (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol

(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol (PubChem CID 110128719) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol.

Molecular Properties

Compound Name(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol
PubChem CID110128719
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol
SMILESO[C@@H]1[C@H](O)CCNC[C@H]1N1CCC(F)(F)CC1
InChIInChI=1S/C11H20F2N2O2/c12-11(13)2-5-15(6-3-11)8-7-14-4-1-9(16)10(8)17/h8-10,14,16-17H,1-7H2/t8-,9-,10+/m1/s1
InChIKeyRSINSEDTVMICNV-BBBLOLIVSA-N
XLogP-0.20
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-1-pyrrolidin-3-ylpiperidine;dihydrochloride
CID 155895977
4-(3,3-difluoropyrrolidin-1-yl)piperidine
CID 53488020
4,4-difluoro-1-[(2S)-2-methylcyclopropyl]piperidine
CID 162610218
(4-fluorophenyl)-[1-[(3S,4S)-4-hydroxypiperidin-3-yl]piperidin-4-yl]methanone
CID 53391536
(3R)-3-aminopiperidin-4-ol
CID 52917019
4-piperazin-1-ylpyrrolidin-3-ol
CID 63701856
(4,4-difluoropiperidin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 154582456
1-(3,3-difluoropyrrolidin-1-yl)-2-pyrrolidin-3-ylethanone
CID 116991691
1-cyclobutyl-4,4-difluoropiperidine
CID 91599149
2-piperazin-1-ylcyclobutan-1-ol
CID 165486406
(3S,4S)-3-aminopiperidin-4-ol;dihydrochloride
CID 171370179
4-(4-ethyl-4-methylpiperidin-1-yl)pyrrolidin-3-ol
CID 63702374

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol?
The IUPAC name of (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol (CID 110128719) is (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol.
What is the SMILES notation for (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol?
The canonical SMILES for (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol is O[C@@H]1[C@H](O)CCNC[C@H]1N1CCC(F)(F)CC1.
What is the InChIKey of (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol?
The InChIKey is RSINSEDTVMICNV-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c12-11(13)2-5-15(6-3-11)8-7-14-4-1-9(16)10(8)17/h8-10,14,16-17H,1-7H2/t8-,9-,10+/m1/s1.
What are the key properties of (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol?
(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol has a molecular weight of 250.29 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)azepane-4,5-diol is sourced from PubChem (CID 110128719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).