3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane

C14H18F4N2 — CID 106294194

IUPAC3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
SMILESFC(F)C(F)(F)CN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C14H18F4N2/c15-13(16)14(17,18)10-20-8-4-7-19-12(9-20)11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2
InChIKeyLXXNBILHSXQTRV-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.92
Rot. Bonds4

About 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane

3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane (PubChem CID 106294194) has the molecular formula C14H18F4N2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
PubChem CID106294194
Molecular FormulaC14H18F4N2
Molecular Weight290.30 g/mol
Exact Mass290.14
IUPAC Name3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
SMILESFC(F)C(F)(F)CN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C14H18F4N2/c15-13(16)14(17,18)10-20-8-4-7-19-12(9-20)11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2
InChIKeyLXXNBILHSXQTRV-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The IUPAC name of 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane (CID 106294194) is 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane.
What is the SMILES notation for 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The canonical SMILES for 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane is FC(F)C(F)(F)CN1CCCNC(c2ccccc2)C1.
What is the InChIKey of 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The InChIKey is LXXNBILHSXQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2/c15-13(16)14(17,18)10-20-8-4-7-19-12(9-20)11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2.
What are the key properties of 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane has a molecular weight of 290.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane is sourced from PubChem (CID 106294194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).