(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane

C14H14ClF4NO — CID 126733096

IUPAC(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESFc1c(Cl)cc(C(F)(F)F)cc1OC1CC2CC[C@@H](C1)N2
InChIInChI=1S/C14H14ClF4NO/c15-11-3-7(14(17,18)19)4-12(13(11)16)21-10-5-8-1-2-9(6-10)20-8/h3-4,8-10,20H,1-2,5-6H2/t8-,9?,10?/m0/s1
InChIKeyGPLUTHIIKNKABR-IDKOKCKLSA-N
MW323.72 g/mol
LogP4.16
Rot. Bonds2

About (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane

(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 126733096) has the molecular formula C14H14ClF4NO and a molecular weight of 323.72 g/mol. Its IUPAC name is (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
PubChem CID126733096
Molecular FormulaC14H14ClF4NO
Molecular Weight323.72 g/mol
Exact Mass323.07
IUPAC Name(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESFc1c(Cl)cc(C(F)(F)F)cc1OC1CC2CC[C@@H](C1)N2
InChIInChI=1S/C14H14ClF4NO/c15-11-3-7(14(17,18)19)4-12(13(11)16)21-10-5-8-1-2-9(6-10)20-8/h3-4,8-10,20H,1-2,5-6H2/t8-,9?,10?/m0/s1
InChIKeyGPLUTHIIKNKABR-IDKOKCKLSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (CID 126733096) is (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is Fc1c(Cl)cc(C(F)(F)F)cc1OC1CC2CC[C@@H](C1)N2.
What is the InChIKey of (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is GPLUTHIIKNKABR-IDKOKCKLSA-N. The full InChI is InChI=1S/C14H14ClF4NO/c15-11-3-7(14(17,18)19)4-12(13(11)16)21-10-5-8-1-2-9(6-10)20-8/h3-4,8-10,20H,1-2,5-6H2/t8-,9?,10?/m0/s1.
What are the key properties of (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
(5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 323.72 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 126733096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).