[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C25H27F3O2 — CID 59330983

IUPAC[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2ccc3c(c2)Cc2ccccc2-3)CCCCC1)C(F)(F)F
InChIInChI=1S/C25H27F3O2/c1-3-23(2,25(26,27)28)22(29)30-24(13-7-4-8-14-24)19-11-12-21-18(16-19)15-17-9-5-6-10-20(17)21/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3
InChIKeyOOBHJCLVWNBFEA-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.94
Rot. Bonds4

About [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59330983) has the molecular formula C25H27F3O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59330983
Molecular FormulaC25H27F3O2
Molecular Weight416.48 g/mol
Exact Mass416.20
IUPAC Name[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2ccc3c(c2)Cc2ccccc2-3)CCCCC1)C(F)(F)F
InChIInChI=1S/C25H27F3O2/c1-3-23(2,25(26,27)28)22(29)30-24(13-7-4-8-14-24)19-11-12-21-18(16-19)15-17-9-5-6-10-20(17)21/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3
InChIKeyOOBHJCLVWNBFEA-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59330974
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050
2-(9H-fluoren-2-yl)butan-2-yl 2,2-dimethylbutanoate
CID 59330966
9H-fluorene;propanoic acid
CID 67831567
ethane;9H-fluorene;propanoic acid
CID 90836645
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608
(3S)-N-(9H-fluoren-3-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9088321
9H-fluoren-3-yl 2,2,2-trifluoroacetate
CID 91740544
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
CID 158421420
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58895597
ethane;9H-fluoren-2-ol
CID 91146688
(1-anthracen-2-ylcyclopentyl) 2-ethyl-2-methylpentanoate;(1-ethenylcyclohexyl) 2-ethyl-2-methylpentanoate;(1-ethenylcyclooctyl) 2-ethyl-2-methylpentanoate;(1-ethenylcyclopentyl) 2-ethyl-2-methylpentanoate;[1-(4-methylphenyl)cyclohexyl] 2-ethyl-2-methylpentanoate;[1-(4-methylphenyl)cyclopentyl] 2-ethyl-2-methylpentanoate;(1-naphthalen-2-ylcyclohexyl) 2-ethyl-2-methylpentanoate;(1-naphthalen-2-ylcyclopentyl) 2-ethyl-2-methylpentanoate;decakis([2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-ethyl-2-methylpentanoate);(1-phenylcyclohexyl) 2-ethyl-2-methylpentanoate;(1-phenylcyclopentyl) 2-ethyl-2-methylpentanoate
CID 158359807

Frequently Asked Questions

What is the IUPAC name of [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 59330983) is [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(c2ccc3c(c2)Cc2ccccc2-3)CCCCC1)C(F)(F)F.
What is the InChIKey of [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is OOBHJCLVWNBFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O2/c1-3-23(2,25(26,27)28)22(29)30-24(13-7-4-8-14-24)19-11-12-21-18(16-19)15-17-9-5-6-10-20(17)21/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3.
What are the key properties of [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 416.48 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).