2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

C14H22F3NO — CID 114272074

IUPAC2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCC(C(F)(F)F)C2)C1=O
InChIInChI=1S/C14H22F3NO/c1-13(2)6-3-4-10(12(13)19)8-18-7-5-11(9-18)14(15,16)17/h10-11H,3-9H2,1-2H3
InChIKeyFELLBWKVAGOYGW-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.27
Rot. Bonds2

About 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (PubChem CID 114272074) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
PubChem CID114272074
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCC(C(F)(F)F)C2)C1=O
InChIInChI=1S/C14H22F3NO/c1-13(2)6-3-4-10(12(13)19)8-18-7-5-11(9-18)14(15,16)17/h10-11H,3-9H2,1-2H3
InChIKeyFELLBWKVAGOYGW-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The IUPAC name of 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (CID 114272074) is 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is CC1(C)CCCC(CN2CCC(C(F)(F)F)C2)C1=O.
What is the InChIKey of 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The InChIKey is FELLBWKVAGOYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-13(2)6-3-4-10(12(13)19)8-18-7-5-11(9-18)14(15,16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one has a molecular weight of 277.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 114272074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).