10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine

C26H34F2N2O — CID 142655310

IUPAC10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
SMILESCCC(CN1CCC2(C)c3cccc(N)c3CC1C2(C)C)OCc1c(F)cccc1F
InChIInChI=1S/C26H34F2N2O/c1-5-17(31-16-19-21(27)9-7-10-22(19)28)15-30-13-12-26(4)20-8-6-11-23(29)18(20)14-24(30)25(26,2)3/h6-11,17,24H,5,12-16,29H2,1-4H3
InChIKeyRXNVZUDNNWYAKF-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.46
Rot. Bonds6

About 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine

10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine (PubChem CID 142655310) has the molecular formula C26H34F2N2O and a molecular weight of 428.57 g/mol. Its IUPAC name is 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine.

Molecular Properties

Compound Name10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
PubChem CID142655310
Molecular FormulaC26H34F2N2O
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
SMILESCCC(CN1CCC2(C)c3cccc(N)c3CC1C2(C)C)OCc1c(F)cccc1F
InChIInChI=1S/C26H34F2N2O/c1-5-17(31-16-19-21(27)9-7-10-22(19)28)15-30-13-12-26(4)20-8-6-11-23(29)18(20)14-24(30)25(26,2)3/h6-11,17,24H,5,12-16,29H2,1-4H3
InChIKeyRXNVZUDNNWYAKF-UHFFFAOYSA-N
XLogP5.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The IUPAC name of 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine (CID 142655310) is 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine.
What is the SMILES notation for 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The canonical SMILES for 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine is CCC(CN1CCC2(C)c3cccc(N)c3CC1C2(C)C)OCc1c(F)cccc1F.
What is the InChIKey of 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The InChIKey is RXNVZUDNNWYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O/c1-5-17(31-16-19-21(27)9-7-10-22(19)28)15-30-13-12-26(4)20-8-6-11-23(29)18(20)14-24(30)25(26,2)3/h6-11,17,24H,5,12-16,29H2,1-4H3.
What are the key properties of 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine has a molecular weight of 428.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine is sourced from PubChem (CID 142655310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).