[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate

C20H15F4N2O3+ — CID 156761563

IUPAC[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
SMILESO=C(N[n+]1ccccc1)Oc1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H14F4N2O3/c21-18(22)20(23,24)29-17-10-6-15(7-11-17)14-4-8-16(9-5-14)28-19(27)25-26-12-2-1-3-13-26/h1-13,18H/p+1
InChIKeyPSYALZJQMPDHCI-UHFFFAOYSA-O
MW407.34 g/mol
LogP4.62
Rot. Bonds6

About [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate

[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate (PubChem CID 156761563) has the molecular formula C20H15F4N2O3+ and a molecular weight of 407.34 g/mol. Its IUPAC name is [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate.

Molecular Properties

Compound Name[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
PubChem CID156761563
Molecular FormulaC20H15F4N2O3+
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
SMILESO=C(N[n+]1ccccc1)Oc1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H14F4N2O3/c21-18(22)20(23,24)29-17-10-6-15(7-11-17)14-4-8-16(9-5-14)28-19(27)25-26-12-2-1-3-13-26/h1-13,18H/p+1
InChIKeyPSYALZJQMPDHCI-UHFFFAOYSA-O
XLogP4.62
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate?
The IUPAC name of [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate (CID 156761563) is [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate.
What is the SMILES notation for [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate?
The canonical SMILES for [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate is O=C(N[n+]1ccccc1)Oc1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate?
The InChIKey is PSYALZJQMPDHCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14F4N2O3/c21-18(22)20(23,24)29-17-10-6-15(7-11-17)14-4-8-16(9-5-14)28-19(27)25-26-12-2-1-3-13-26/h1-13,18H/p+1.
What are the key properties of [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate?
[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate has a molecular weight of 407.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate is sourced from PubChem (CID 156761563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).