5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane

C13H14F3N — CID 115068369

IUPAC5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(C23CCNC(C2)C3)cc1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)12-5-6-17-11(7-12)8-12/h1-4,11,17H,5-8H2
InChIKeyDUWCIYCEMOOJOG-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.10
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane

5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane (PubChem CID 115068369) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane
PubChem CID115068369
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(C23CCNC(C2)C3)cc1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)12-5-6-17-11(7-12)8-12/h1-4,11,17H,5-8H2
InChIKeyDUWCIYCEMOOJOG-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 115063882
5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane
CID 115068373
3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392325
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
CID 56647379
2-(2-azabicyclo[3.1.1]heptan-5-yl)phenol
CID 115068367
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
(1R,8S)-1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[6.1.0]nonane
CID 125492690
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
4-(trifluoromethyl)-2,2-bis[4-(trifluoromethyl)phenyl]pyrrolidine
CID 87355868
(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 59512024
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
3-methyl-1-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 64516236

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane (CID 115068369) is 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane is FC(F)(F)c1ccc(C23CCNC(C2)C3)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane?
The InChIKey is DUWCIYCEMOOJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)12-5-6-17-11(7-12)8-12/h1-4,11,17H,5-8H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane?
5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane has a molecular weight of 241.26 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 115068369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).