2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid

C18H22FN2O2+ — CID 123141127

IUPAC2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid
SMILESCc1cc(C2=[N+](CC(=O)O)C(C3CCCCC3C)=N2)ccc1F
InChIInChI=1S/C18H21FN2O2/c1-11-5-3-4-6-14(11)18-20-17(21(18)10-16(22)23)13-7-8-15(19)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3/p+1
InChIKeyWSUNUUGNDHTZFK-UHFFFAOYSA-O
MW317.38 g/mol
LogP3.22
Rot. Bonds4

About 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid

2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid (PubChem CID 123141127) has the molecular formula C18H22FN2O2+ and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid
PubChem CID123141127
Molecular FormulaC18H22FN2O2+
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid
SMILESCc1cc(C2=[N+](CC(=O)O)C(C3CCCCC3C)=N2)ccc1F
InChIInChI=1S/C18H21FN2O2/c1-11-5-3-4-6-14(11)18-20-17(21(18)10-16(22)23)13-7-8-15(19)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3/p+1
InChIKeyWSUNUUGNDHTZFK-UHFFFAOYSA-O
XLogP3.22
TPSA52.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid (CID 123141127) is 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid is Cc1cc(C2=[N+](CC(=O)O)C(C3CCCCC3C)=N2)ccc1F.
What is the InChIKey of 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid?
The InChIKey is WSUNUUGNDHTZFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O2/c1-11-5-3-4-6-14(11)18-20-17(21(18)10-16(22)23)13-7-8-15(19)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3/p+1.
What are the key properties of 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid?
2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid has a molecular weight of 317.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid is sourced from PubChem (CID 123141127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).