1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one

C15H27F2NO — CID 114224612

IUPAC1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1CCCC(F)(F)C1)N(C)C
InChIInChI=1S/C15H27F2NO/c1-5-14(6-2,18(3)4)13(19)10-12-8-7-9-15(16,17)11-12/h12H,5-11H2,1-4H3
InChIKeyCPPMIUJUUBQXDW-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.89
Rot. Bonds6

About 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one

1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one (PubChem CID 114224612) has the molecular formula C15H27F2NO and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one
PubChem CID114224612
Molecular FormulaC15H27F2NO
Molecular Weight275.38 g/mol
Exact Mass275.21
IUPAC Name1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1CCCC(F)(F)C1)N(C)C
InChIInChI=1S/C15H27F2NO/c1-5-14(6-2,18(3)4)13(19)10-12-8-7-9-15(16,17)11-12/h12H,5-11H2,1-4H3
InChIKeyCPPMIUJUUBQXDW-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one (CID 114224612) is 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one is CCC(CC)(C(=O)CC1CCCC(F)(F)C1)N(C)C.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The InChIKey is CPPMIUJUUBQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO/c1-5-14(6-2,18(3)4)13(19)10-12-8-7-9-15(16,17)11-12/h12H,5-11H2,1-4H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one?
1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one has a molecular weight of 275.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-3-(dimethylamino)-3-ethylpentan-2-one is sourced from PubChem (CID 114224612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).