1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane

C15H22F2N2 — CID 103587204

IUPAC1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
SMILESCc1cc(F)c(N2CCC(C)NCC(C)C2)cc1F
InChIInChI=1S/C15H22F2N2/c1-10-8-18-12(3)4-5-19(9-10)15-7-13(16)11(2)6-14(15)17/h6-7,10,12,18H,4-5,8-9H2,1-3H3
InChIKeyCTABTHALCTXHHH-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.10
Rot. Bonds1

About 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane

1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane (PubChem CID 103587204) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
PubChem CID103587204
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
SMILESCc1cc(F)c(N2CCC(C)NCC(C)C2)cc1F
InChIInChI=1S/C15H22F2N2/c1-10-8-18-12(3)4-5-19(9-10)15-7-13(16)11(2)6-14(15)17/h6-7,10,12,18H,4-5,8-9H2,1-3H3
InChIKeyCTABTHALCTXHHH-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane (CID 103587204) is 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane is Cc1cc(F)c(N2CCC(C)NCC(C)C2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane?
The InChIKey is CTABTHALCTXHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-10-8-18-12(3)4-5-19(9-10)15-7-13(16)11(2)6-14(15)17/h6-7,10,12,18H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane?
1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane has a molecular weight of 268.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane is sourced from PubChem (CID 103587204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).