2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

C15H10F7NO3 — CID 53270899

IUPAC2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)CCCC1
InChIInChI=1S/C15H10F7NO3/c16-8-7(15(20,21)22)9(17)11(19)12(10(8)18)23-13(24)5-3-1-2-4-6(5)14(25)26/h1-4H2,(H,23,24)(H,25,26)
InChIKeyAYKNTLNQVCNKDU-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.16
Rot. Bonds3

About 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 53270899) has the molecular formula C15H10F7NO3 and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID53270899
Molecular FormulaC15H10F7NO3
Molecular Weight385.24 g/mol
Exact Mass385.05
IUPAC Name2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)CCCC1
InChIInChI=1S/C15H10F7NO3/c16-8-7(15(20,21)22)9(17)11(19)12(10(8)18)23-13(24)5-3-1-2-4-6(5)14(25)26/h1-4H2,(H,23,24)(H,25,26)
InChIKeyAYKNTLNQVCNKDU-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 53270899) is 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)CCCC1.
What is the InChIKey of 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is AYKNTLNQVCNKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F7NO3/c16-8-7(15(20,21)22)9(17)11(19)12(10(8)18)23-13(24)5-3-1-2-4-6(5)14(25)26/h1-4H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 385.24 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 53270899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).