1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane

C12H14F4N2 — CID 115101727

IUPAC1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFc1cccc(N2CCCNCC2C(F)(F)F)c1
InChIInChI=1S/C12H14F4N2/c13-9-3-1-4-10(7-9)18-6-2-5-17-8-11(18)12(14,15)16/h1,3-4,7,11,17H,2,5-6,8H2
InChIKeyYKKJXNIBILHDDE-UHFFFAOYSA-N
MW262.25 g/mol
LogP2.56
Rot. Bonds1

About 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane

1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101727) has the molecular formula C12H14F4N2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101727
Molecular FormulaC12H14F4N2
Molecular Weight262.25 g/mol
Exact Mass262.11
IUPAC Name1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFc1cccc(N2CCCNCC2C(F)(F)F)c1
InChIInChI=1S/C12H14F4N2/c13-9-3-1-4-10(7-9)18-6-2-5-17-8-11(18)12(14,15)16/h1,3-4,7,11,17H,2,5-6,8H2
InChIKeyYKKJXNIBILHDDE-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101727) is 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane is Fc1cccc(N2CCCNCC2C(F)(F)F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is YKKJXNIBILHDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2/c13-9-3-1-4-10(7-9)18-6-2-5-17-8-11(18)12(14,15)16/h1,3-4,7,11,17H,2,5-6,8H2.
What are the key properties of 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane?
1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 262.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).