3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride

C11H10ClF6N — CID 154791421

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(C(F)(F)F)c1C1CNC1
InChIInChI=1S/C11H9F6N.ClH/c12-10(13,14)7-2-1-3-8(11(15,16)17)9(7)6-4-18-5-6;/h1-3,6,18H,4-5H2;1H
InChIKeyNJPMIQVXYNUVST-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.83
Rot. Bonds1

About 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride

3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride (PubChem CID 154791421) has the molecular formula C11H10ClF6N and a molecular weight of 305.65 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride
PubChem CID154791421
Molecular FormulaC11H10ClF6N
Molecular Weight305.65 g/mol
Exact Mass305.04
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(C(F)(F)F)c1C1CNC1
InChIInChI=1S/C11H9F6N.ClH/c12-10(13,14)7-2-1-3-8(11(15,16)17)9(7)6-4-18-5-6;/h1-3,6,18H,4-5H2;1H
InChIKeyNJPMIQVXYNUVST-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride (CID 154791421) is 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride is Cl.FC(F)(F)c1cccc(C(F)(F)F)c1C1CNC1.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride?
The InChIKey is NJPMIQVXYNUVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N.ClH/c12-10(13,14)7-2-1-3-8(11(15,16)17)9(7)6-4-18-5-6;/h1-3,6,18H,4-5H2;1H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride?
3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride has a molecular weight of 305.65 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride is sourced from PubChem (CID 154791421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).