2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane

C13H14F3N — CID 22337678

IUPAC2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cccc(N2CC3CCC2C3)c1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-2-1-3-11(7-10)17-8-9-4-5-12(17)6-9/h1-3,7,9,12H,4-6,8H2
InChIKeyDQTRKNWHTWIWJI-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.69
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane

2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 22337678) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
PubChem CID22337678
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cccc(N2CC3CCC2C3)c1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-2-1-3-11(7-10)17-8-9-4-5-12(17)6-9/h1-3,7,9,12H,4-6,8H2
InChIKeyDQTRKNWHTWIWJI-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640
3-methyl-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931085
1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 73162401
2-[3-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.0]hexane
CID 70302468
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
2-fluoro-N-hydroxy-4-[(1R,4R)-5-[3-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 59783653
[1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanamine
CID 3072417
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91170027
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904589

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane (CID 22337678) is 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane is FC(F)(F)c1cccc(N2CC3CCC2C3)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is DQTRKNWHTWIWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)10-2-1-3-11(7-10)17-8-9-4-5-12(17)6-9/h1-3,7,9,12H,4-6,8H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 241.26 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 22337678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).