[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane

C11H16F2NP — CID 137467737

IUPAC[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane
SMILESCCC(F)(P)C1=NC=C(C(C)F)CC=C1
InChIInChI=1S/C11H16F2NP/c1-3-11(13,15)10-6-4-5-9(7-14-10)8(2)12/h4,6-8H,3,5,15H2,1-2H3
InChIKeyQNYARHOELRCXIC-UHFFFAOYSA-N
MW231.23 g/mol
LogP3.58
Rot. Bonds3

About [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane

[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane (PubChem CID 137467737) has the molecular formula C11H16F2NP and a molecular weight of 231.23 g/mol. Its IUPAC name is [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane.

Molecular Properties

Compound Name[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane
PubChem CID137467737
Molecular FormulaC11H16F2NP
Molecular Weight231.23 g/mol
Exact Mass231.10
IUPAC Name[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane
SMILESCCC(F)(P)C1=NC=C(C(C)F)CC=C1
InChIInChI=1S/C11H16F2NP/c1-3-11(13,15)10-6-4-5-9(7-14-10)8(2)12/h4,6-8H,3,5,15H2,1-2H3
InChIKeyQNYARHOELRCXIC-UHFFFAOYSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane?
The IUPAC name of [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane (CID 137467737) is [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane.
What is the SMILES notation for [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane?
The canonical SMILES for [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane is CCC(F)(P)C1=NC=C(C(C)F)CC=C1.
What is the InChIKey of [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane?
The InChIKey is QNYARHOELRCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2NP/c1-3-11(13,15)10-6-4-5-9(7-14-10)8(2)12/h4,6-8H,3,5,15H2,1-2H3.
What are the key properties of [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane?
[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane has a molecular weight of 231.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane is sourced from PubChem (CID 137467737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).