(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C10H13F3N2 — CID 11127723

IUPAC(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C10H13F3N2/c11-10(12,13)6-15-8-1-2-9(15)4-7(3-8)5-14/h7-9H,1-4,6H2/t7?,8-,9+
InChIKeyBQTLWYMCRZLDIO-CBLAIPOGSA-N
MW218.22 g/mol
LogP2.32
Rot. Bonds1

About (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 11127723) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID11127723
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C10H13F3N2/c11-10(12,13)6-15-8-1-2-9(15)4-7(3-8)5-14/h7-9H,1-4,6H2/t7?,8-,9+
InChIKeyBQTLWYMCRZLDIO-CBLAIPOGSA-N
XLogP2.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-Methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 557623
Cyanotropane
CID 69529177
3-Cyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
CID 15430828
3-Cyano-8-(2,2-difluoroethyl)-8-azabicyclo-[3.2.1]octane
CID 53952369
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 57013979
(1S,5R)-8-(2,2-difluoroethyl)-3-methyl-8-azabicyclo[3.2.1]octane
CID 121337300
8-Propan-2-yl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
CID 122451375
8-Methyl-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
CID 122462557
8-(2,2-Difluoroethyl)-3-methyl-8-azabicyclo[3.2.1]octane
CID 123490402
1-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 141205662
8-(2,2,3,3,4,4,4-Heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 142154147
6-Fluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 142643355

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 11127723) is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is BQTLWYMCRZLDIO-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H13F3N2/c11-10(12,13)6-15-8-1-2-9(15)4-7(3-8)5-14/h7-9H,1-4,6H2/t7?,8-,9+.
What are the key properties of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 11127723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).