(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C17H18F6 — CID 129067176

IUPAC(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESFC(F)(F)c1cc(C2CC[C@H]3CCCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15/h7-10,14-15H,1-6H2/t10-,14?,15?/m1/s1
InChIKeyOUZZMHUWTXDVST-SFNBMPIDSA-N
MW336.32 g/mol
LogP6.41
Rot. Bonds1

About (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 129067176) has the molecular formula C17H18F6 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID129067176
Molecular FormulaC17H18F6
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Name(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESFC(F)(F)c1cc(C2CC[C@H]3CCCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15/h7-10,14-15H,1-6H2/t10-,14?,15?/m1/s1
InChIKeyOUZZMHUWTXDVST-SFNBMPIDSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]piperidine
CID 45073834
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CID 90138016
3-[4-(trifluoromethyl)phenyl]cycloheptan-1-ol
CID 64514395
(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67620004
(4S,7aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67739877
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 162547028
2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione
CID 173466575
2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one
CID 86761298
trans-(1S,2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 171921160
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171183721

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 129067176) is (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is FC(F)(F)c1cc(C2CC[C@H]3CCCCC23)cc(C(F)(F)F)c1.
What is the InChIKey of (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is OUZZMHUWTXDVST-SFNBMPIDSA-N. The full InChI is InChI=1S/C17H18F6/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15/h7-10,14-15H,1-6H2/t10-,14?,15?/m1/s1.
What are the key properties of (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 336.32 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-[3,5-bis(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 129067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).