4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H18F3NO2 — CID 106467902

IUPAC4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C15H18F3NO2/c16-12-6-14(18)13(17)5-11(12)8-19-7-9-1-3-10(4-2-9)15(20)21/h5-6,9-10,19H,1-4,7-8H2,(H,20,21)
InChIKeyZAQKQXRKMSOCRI-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.08
Rot. Bonds5

About 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106467902) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106467902
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C15H18F3NO2/c16-12-6-14(18)13(17)5-11(12)8-19-7-9-1-3-10(4-2-9)15(20)21/h5-6,9-10,19H,1-4,7-8H2,(H,20,21)
InChIKeyZAQKQXRKMSOCRI-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.08
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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Related Compounds

4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468033
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531580
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106467902) is 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZAQKQXRKMSOCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-12-6-14(18)13(17)5-11(12)8-19-7-9-1-3-10(4-2-9)15(20)21/h5-6,9-10,19H,1-4,7-8H2,(H,20,21).
What are the key properties of 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106467902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).