(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane

C14H15F4N — CID 124522690

IUPAC(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cc(C(F)(F)F)ccc1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H15F4N/c15-13-7-9(14(16,17)18)1-4-12(13)8-5-10-2-3-11(6-8)19-10/h1,4,7-8,10-11,19H,2-3,5-6H2/t8?,10-,11+
InChIKeyUSJWWENBLJJRCI-UQPYNNQESA-N
MW273.27 g/mol
LogP3.84
Rot. Bonds1

About (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane (PubChem CID 124522690) has the molecular formula C14H15F4N and a molecular weight of 273.27 g/mol. Its IUPAC name is (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
PubChem CID124522690
Molecular FormulaC14H15F4N
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cc(C(F)(F)F)ccc1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H15F4N/c15-13-7-9(14(16,17)18)1-4-12(13)8-5-10-2-3-11(6-8)19-10/h1,4,7-8,10-11,19H,2-3,5-6H2/t8?,10-,11+
InChIKeyUSJWWENBLJJRCI-UQPYNNQESA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane (CID 124522690) is (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane is Fc1cc(C(F)(F)F)ccc1C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is USJWWENBLJJRCI-UQPYNNQESA-N. The full InChI is InChI=1S/C14H15F4N/c15-13-7-9(14(16,17)18)1-4-12(13)8-5-10-2-3-11(6-8)19-10/h1,4,7-8,10-11,19H,2-3,5-6H2/t8?,10-,11+.
What are the key properties of (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 273.27 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 124522690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).