1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol

C12H13BrF3NO — CID 86806544

IUPAC1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESOC1CCCN(c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C12H13BrF3NO/c13-11-6-8(3-4-10(11)12(14,15)16)17-5-1-2-9(18)7-17/h3-4,6,9,18H,1-2,5,7H2
InChIKeyQOKNEJNMCQNBPQ-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.43
Rot. Bonds1

About 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol

1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 86806544) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID86806544
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESOC1CCCN(c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C12H13BrF3NO/c13-11-6-8(3-4-10(11)12(14,15)16)17-5-1-2-9(18)7-17/h3-4,6,9,18H,1-2,5,7H2
InChIKeyQOKNEJNMCQNBPQ-UHFFFAOYSA-N
XLogP3.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol (CID 86806544) is 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol is OC1CCCN(c2ccc(C(F)(F)F)c(Br)c2)C1.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is QOKNEJNMCQNBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-11-6-8(3-4-10(11)12(14,15)16)17-5-1-2-9(18)7-17/h3-4,6,9,18H,1-2,5,7H2.
What are the key properties of 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol?
1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 324.14 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 86806544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).