(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene

C18H22F3N — CID 177381475

IUPAC(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIInChI=1S/C18H22F3N/c1-11-4-7-14-10-15(11)16(22-17(14,2)3)12-5-8-13(9-6-12)18(19,20)21/h4-6,8-9,14-16,22H,7,10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyPZHHLSGOOPMLSH-OAGGEKHMSA-N
MW309.38 g/mol
LogP5.10
Rot. Bonds1

About (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene

(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 177381475) has the molecular formula C18H22F3N and a molecular weight of 309.38 g/mol. Its IUPAC name is (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene
PubChem CID177381475
Molecular FormulaC18H22F3N
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIInChI=1S/C18H22F3N/c1-11-4-7-14-10-15(11)16(22-17(14,2)3)12-5-8-13(9-6-12)18(19,20)21/h4-6,8-9,14-16,22H,7,10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyPZHHLSGOOPMLSH-OAGGEKHMSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
(3R,5S)-5-(4-fluorophenyl)-6,6-dimethyl-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 162351735
tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
CID 54733009
4-tert-butyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 81014706
4-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91215851
5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 140521253
6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 155895975
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 3540131
N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-[4-(trifluoromethyl)phenyl]cyclopentyl]acetamide
CID 71693936
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene (CID 177381475) is (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene is CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C.
What is the InChIKey of (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is PZHHLSGOOPMLSH-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H22F3N/c1-11-4-7-14-10-15(11)16(22-17(14,2)3)12-5-8-13(9-6-12)18(19,20)21/h4-6,8-9,14-16,22H,7,10H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene?
(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 309.38 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 177381475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).