2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

C16H17F3N2O3 — CID 144673212

IUPAC2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCC/C=C\C(CNC(=O)c1ccc(C(F)(F)F)cc1C(=O)O)=N/C
InChIInChI=1S/C16H17F3N2O3/c1-3-4-5-11(20-2)9-21-14(22)12-7-6-10(16(17,18)19)8-13(12)15(23)24/h4-8H,3,9H2,1-2H3,(H,21,22)(H,23,24)/b5-4-,20-11+
InChIKeyAUMNVBGWGSKRHF-OIFBWDNZSA-N
MW342.32 g/mol
LogP3.17
Rot. Bonds6

About 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 144673212) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID144673212
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCC/C=C\C(CNC(=O)c1ccc(C(F)(F)F)cc1C(=O)O)=N/C
InChIInChI=1S/C16H17F3N2O3/c1-3-4-5-11(20-2)9-21-14(22)12-7-6-10(16(17,18)19)8-13(12)15(23)24/h4-8H,3,9H2,1-2H3,(H,21,22)(H,23,24)/b5-4-,20-11+
InChIKeyAUMNVBGWGSKRHF-OIFBWDNZSA-N
XLogP3.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 144673212) is 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is CC/C=C\C(CNC(=O)c1ccc(C(F)(F)F)cc1C(=O)O)=N/C.
What is the InChIKey of 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is AUMNVBGWGSKRHF-OIFBWDNZSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-3-4-5-11(20-2)9-21-14(22)12-7-6-10(16(17,18)19)8-13(12)15(23)24/h4-8H,3,9H2,1-2H3,(H,21,22)(H,23,24)/b5-4-,20-11+.
What are the key properties of 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 342.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 144673212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).