2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

C15H14F3NO3 — CID 1431318

IUPAC2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8H,1-2,6-7H2,(H,19,20)(H,21,22)
InChIKeyJGIMGKZGGFZUDR-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.60
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 1431318) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID1431318
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8H,1-2,6-7H2,(H,19,20)(H,21,22)
InChIKeyJGIMGKZGGFZUDR-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 1431318) is 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is JGIMGKZGGFZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8H,1-2,6-7H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 1431318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).