2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid

C15H26F3NO2 — CID 70185374

IUPAC2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
SMILESCC1CC(C)C(CC(=O)O)C(CNCCCC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-10-6-11(2)13(8-14(20)21)12(7-10)9-19-5-3-4-15(16,17)18/h10-13,19H,3-9H2,1-2H3,(H,20,21)
InChIKeyFGUMODOZZAHSIQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.69
Rot. Bonds7

About 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid

2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid (PubChem CID 70185374) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
PubChem CID70185374
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
SMILESCC1CC(C)C(CC(=O)O)C(CNCCCC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-10-6-11(2)13(8-14(20)21)12(7-10)9-19-5-3-4-15(16,17)18/h10-13,19H,3-9H2,1-2H3,(H,20,21)
InChIKeyFGUMODOZZAHSIQ-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid (CID 70185374) is 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid is CC1CC(C)C(CC(=O)O)C(CNCCCC(F)(F)F)C1.
What is the InChIKey of 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is FGUMODOZZAHSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-10-6-11(2)13(8-14(20)21)12(7-10)9-19-5-3-4-15(16,17)18/h10-13,19H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid?
2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70185374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).