3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane

C15H17F4N — CID 102756584

IUPAC3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
SMILESCc1cc(C(F)(F)F)ccc1C1(F)CC2CCC(C1)N2
InChIInChI=1S/C15H17F4N/c1-9-6-10(15(17,18)19)2-5-13(9)14(16)7-11-3-4-12(8-14)20-11/h2,5-6,11-12,20H,3-4,7-8H2,1H3
InChIKeyDWMFKBNBFCIDQX-UHFFFAOYSA-N
MW287.30 g/mol
LogP4.09
Rot. Bonds1

About 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane

3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane (PubChem CID 102756584) has the molecular formula C15H17F4N and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
PubChem CID102756584
Molecular FormulaC15H17F4N
Molecular Weight287.30 g/mol
Exact Mass287.13
IUPAC Name3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
SMILESCc1cc(C(F)(F)F)ccc1C1(F)CC2CCC(C1)N2
InChIInChI=1S/C15H17F4N/c1-9-6-10(15(17,18)19)2-5-13(9)14(16)7-11-3-4-12(8-14)20-11/h2,5-6,11-12,20H,3-4,7-8H2,1H3
InChIKeyDWMFKBNBFCIDQX-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dimethylphenyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 112564717
3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-3-ol
CID 103863134
8-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171963930
4,4-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 102752194
3-cyclopropyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 102751594
2-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 102751617
3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171964053
3-[[4-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 65145739
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
2-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 106873545
3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine
CID 102752185
(1S,5R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane
CID 124522690

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane (CID 102756584) is 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane is Cc1cc(C(F)(F)F)ccc1C1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is DWMFKBNBFCIDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N/c1-9-6-10(15(17,18)19)2-5-13(9)14(16)7-11-3-4-12(8-14)20-11/h2,5-6,11-12,20H,3-4,7-8H2,1H3.
What are the key properties of 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane?
3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 287.30 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 102756584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).