1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane

C14H19F3N2O — CID 64565536

IUPAC1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
SMILESFC(F)(F)CCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)6-11-20-13-4-2-12(3-5-13)19-9-1-7-18-8-10-19/h2-5,18H,1,6-11H2
InChIKeyWAVJFAHBVLHKHS-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane

1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane (PubChem CID 64565536) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
PubChem CID64565536
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
SMILESFC(F)(F)CCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)6-11-20-13-4-2-12(3-5-13)19-9-1-7-18-8-10-19/h2-5,18H,1,6-11H2
InChIKeyWAVJFAHBVLHKHS-UHFFFAOYSA-N
XLogP2.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane (CID 64565536) is 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane is FC(F)(F)CCOc1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane?
The InChIKey is WAVJFAHBVLHKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c15-14(16,17)6-11-20-13-4-2-12(3-5-13)19-9-1-7-18-8-10-19/h2-5,18H,1,6-11H2.
What are the key properties of 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane?
1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane has a molecular weight of 288.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 64565536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).