3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol

C12H25FN2O2 — CID 172536013

IUPAC3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol
SMILESCC(C)(C)NC1CCN(CC(O)CO)CC1F
InChIInChI=1S/C12H25FN2O2/c1-12(2,3)14-11-4-5-15(7-10(11)13)6-9(17)8-16/h9-11,14,16-17H,4-8H2,1-3H3
InChIKeyQQVHZXPLPCIQBN-UHFFFAOYSA-N
MW248.34 g/mol
LogP0.14
Rot. Bonds4

About 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol

3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol (PubChem CID 172536013) has the molecular formula C12H25FN2O2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol
PubChem CID172536013
Molecular FormulaC12H25FN2O2
Molecular Weight248.34 g/mol
Exact Mass248.19
IUPAC Name3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol
SMILESCC(C)(C)NC1CCN(CC(O)CO)CC1F
InChIInChI=1S/C12H25FN2O2/c1-12(2,3)14-11-4-5-15(7-10(11)13)6-9(17)8-16/h9-11,14,16-17H,4-8H2,1-3H3
InChIKeyQQVHZXPLPCIQBN-UHFFFAOYSA-N
XLogP0.14
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol (CID 172536013) is 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol is CC(C)(C)NC1CCN(CC(O)CO)CC1F.
What is the InChIKey of 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol?
The InChIKey is QQVHZXPLPCIQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN2O2/c1-12(2,3)14-11-4-5-15(7-10(11)13)6-9(17)8-16/h9-11,14,16-17H,4-8H2,1-3H3.
What are the key properties of 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol?
3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol has a molecular weight of 248.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylamino)-3-fluoropiperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 172536013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).