1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane

C14H20F2N2 — CID 103587201

IUPAC1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1cc(F)c(N2CCCNC(C)CC2)cc1F
InChIInChI=1S/C14H20F2N2/c1-10-8-13(16)14(9-12(10)15)18-6-3-5-17-11(2)4-7-18/h8-9,11,17H,3-7H2,1-2H3
InChIKeyYZSWCMVRNUACRN-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.85
Rot. Bonds1

About 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane

1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane (PubChem CID 103587201) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane
PubChem CID103587201
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1cc(F)c(N2CCCNC(C)CC2)cc1F
InChIInChI=1S/C14H20F2N2/c1-10-8-13(16)14(9-12(10)15)18-6-3-5-17-11(2)4-7-18/h8-9,11,17H,3-7H2,1-2H3
InChIKeyYZSWCMVRNUACRN-UHFFFAOYSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
CID 55031715
1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
CID 103587204
1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
CID 117014587
1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
CID 55149225
4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane
CID 115564862
1-(2-chlorophenyl)-4-methyl-1,5-diazocane
CID 117014582
4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
CID 54973402
1-(2,5-difluoro-4-methylphenyl)-2-methylpiperazine
CID 103587648
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
1-(2-ethoxyphenyl)-4-methyl-1,5-diazocane
CID 54973542
1-(4,5-difluoro-2-methylphenyl)piperazine
CID 84782277
1-(4,5-difluoro-2-pyrrolidin-2-ylphenyl)pyrrolidine
CID 117116805

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane (CID 103587201) is 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane is Cc1cc(F)c(N2CCCNC(C)CC2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane?
The InChIKey is YZSWCMVRNUACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-10-8-13(16)14(9-12(10)15)18-6-3-5-17-11(2)4-7-18/h8-9,11,17H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane?
1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane has a molecular weight of 254.32 g/mol, XLogP of 2.85, 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)-4-methyl-1,5-diazocane is sourced from PubChem (CID 103587201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).