3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C16H17F4NO — CID 171973454

IUPAC3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CCC2
InChIInChI=1S/C16H17F4NO/c1-21-12-3-2-4-13(21)8-11(7-12)10-5-6-15(14(17)9-10)22-16(18,19)20/h5-7,9,12-13H,2-4,8H2,1H3
InChIKeyIQFIXYRQENUYIQ-UHFFFAOYSA-N
MW315.31 g/mol
LogP4.36
Rot. Bonds2

About 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973454) has the molecular formula C16H17F4NO and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973454
Molecular FormulaC16H17F4NO
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CCC2
InChIInChI=1S/C16H17F4NO/c1-21-12-3-2-4-13(21)8-11(7-12)10-5-6-15(14(17)9-10)22-16(18,19)20/h5-7,9,12-13H,2-4,8H2,1H3
InChIKeyIQFIXYRQENUYIQ-UHFFFAOYSA-N
XLogP4.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 44592097
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4-(4-Methoxyphenyl)-1-propylpiperidine
CID 70692573
1-[(R)-3-(4-Methoxy-phenyl)-cyclohex-3-enylmethyl]-4-phenyl-1,2,3,6-tetrahydro-pyridine
CID 9975744
1-[2-(4-Benzyl-phenoxy)-ethyl]-2,6-dimethyl-piperidine
CID 10711066
N-Ethyl-2-piperidin-1-yl-N-{2-[4-(trifluoromethoxy)phenyl]-ethyl}ethanamine
CID 24878951
4-[2-(4-Methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine
CID 134366964
4-(4-Methoxyphenyl)-1-(4-phenylbutyl)piperidine;hydrochloride
CID 10473662
4-Benzyl-1-[2-(4-methoxyphenyl)ethyl]piperidine;hydrochloride
CID 14280766
N-Methyl-2-piperidin-1-yl-N-{2-[4-(trifluoromethoxy)phenyl]-ethyl}ethanamine
CID 24863962
N-Ethyl-2-piperidin-1-yl-N-{2-[2-(trifluoromethoxy)phenyl]-ethyl}ethanamine
CID 24879001

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973454) is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CCC2.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is IQFIXYRQENUYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO/c1-21-12-3-2-4-13(21)8-11(7-12)10-5-6-15(14(17)9-10)22-16(18,19)20/h5-7,9,12-13H,2-4,8H2,1H3.
What are the key properties of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 315.31 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).