2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C22H9F10NO4 — CID 88891402

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H9F10NO4/c23-15-13(14(20(35)36)16(24)18(26)17(15)25)19(34)33-10-1-3-11(4-2-10)37-12-6-8(21(27,28)29)5-9(7-12)22(30,31)32/h1-7H,(H,33,34)(H,35,36)
InChIKeyFQRIJJKNSMJYRQ-UHFFFAOYSA-N
MW541.30 g/mol
LogP7.02
Rot. Bonds5

About 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 88891402) has the molecular formula C22H9F10NO4 and a molecular weight of 541.30 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID88891402
Molecular FormulaC22H9F10NO4
Molecular Weight541.30 g/mol
Exact Mass541.04
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H9F10NO4/c23-15-13(14(20(35)36)16(24)18(26)17(15)25)19(34)33-10-1-3-11(4-2-10)37-12-6-8(21(27,28)29)5-9(7-12)22(30,31)32/h1-7H,(H,33,34)(H,35,36)
InChIKeyFQRIJJKNSMJYRQ-UHFFFAOYSA-N
XLogP7.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.30
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 88891402) is 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is FQRIJJKNSMJYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F10NO4/c23-15-13(14(20(35)36)16(24)18(26)17(15)25)19(34)33-10-1-3-11(4-2-10)37-12-6-8(21(27,28)29)5-9(7-12)22(30,31)32/h1-7H,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 541.30 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 88891402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).