1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane

C14H20F2N2 — CID 116790833

IUPAC1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1CC(F)(F)c1ccccc1
InChIInChI=1S/C14H20F2N2/c1-12-7-8-17-9-10-18(12)11-14(15,16)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3
InChIKeyJJOBNLZCJRMAFR-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.46
Rot. Bonds3

About 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane

1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane (PubChem CID 116790833) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane
PubChem CID116790833
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1CC(F)(F)c1ccccc1
InChIInChI=1S/C14H20F2N2/c1-12-7-8-17-9-10-18(12)11-14(15,16)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3
InChIKeyJJOBNLZCJRMAFR-UHFFFAOYSA-N
XLogP2.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane (CID 116790833) is 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane is CC1CCNCCN1CC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane?
The InChIKey is JJOBNLZCJRMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-12-7-8-17-9-10-18(12)11-14(15,16)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane?
1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane has a molecular weight of 254.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 116790833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).