(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone

C14H25F2N3O — CID 139374606

IUPAC(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone
SMILESCNC1(N(C)C)CCC(C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C14H25F2N3O/c1-17-14(18(2)3)6-4-11(5-7-14)12(20)19-9-8-13(15,16)10-19/h11,17H,4-10H2,1-3H3
InChIKeyXNHLJSKHMUFXEE-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.52
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone

(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone (PubChem CID 139374606) has the molecular formula C14H25F2N3O and a molecular weight of 289.37 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone
PubChem CID139374606
Molecular FormulaC14H25F2N3O
Molecular Weight289.37 g/mol
Exact Mass289.20
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone
SMILESCNC1(N(C)C)CCC(C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C14H25F2N3O/c1-17-14(18(2)3)6-4-11(5-7-14)12(20)19-9-8-13(15,16)10-19/h11,17H,4-10H2,1-3H3
InChIKeyXNHLJSKHMUFXEE-UHFFFAOYSA-N
XLogP1.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone (CID 139374606) is (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone is CNC1(N(C)C)CCC(C(=O)N2CCC(F)(F)C2)CC1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone?
The InChIKey is XNHLJSKHMUFXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O/c1-17-14(18(2)3)6-4-11(5-7-14)12(20)19-9-8-13(15,16)10-19/h11,17H,4-10H2,1-3H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone has a molecular weight of 289.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[4-(dimethylamino)-4-(methylamino)cyclohexyl]methanone is sourced from PubChem (CID 139374606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).