[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid

C12H14F3N3O2 — CID 67244637

IUPAC[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-1-4-16-10(7-8)18-5-2-9(3-6-18)17-11(19)20/h1,4,7,9,17H,2-3,5-6H2,(H,19,20)
InChIKeyNXBNRBHBPLGJQS-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.34
Rot. Bonds2

About [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid

[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid (PubChem CID 67244637) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
PubChem CID67244637
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-1-4-16-10(7-8)18-5-2-9(3-6-18)17-11(19)20/h1,4,7,9,17H,2-3,5-6H2,(H,19,20)
InChIKeyNXBNRBHBPLGJQS-UHFFFAOYSA-N
XLogP2.34
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid (CID 67244637) is [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid?
The InChIKey is NXBNRBHBPLGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)8-1-4-16-10(7-8)18-5-2-9(3-6-18)17-11(19)20/h1,4,7,9,17H,2-3,5-6H2,(H,19,20).
What are the key properties of [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid?
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid has a molecular weight of 289.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67244637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).