3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid

C12H20F3NO2 — CID 103250453

IUPAC3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid
SMILESCC1CCC(CNCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-8-2-4-9(5-3-8)6-16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeyXSTLUFBYBOWMOF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid (PubChem CID 103250453) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid
PubChem CID103250453
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid
SMILESCC1CCC(CNCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-8-2-4-9(5-3-8)6-16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeyXSTLUFBYBOWMOF-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
CID 107414113
3,3,3-trifluoro-2-[(4-methylcyclohexyl)oxymethyl]propanoic acid
CID 103372243
N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
1,1-difluoro-3-[(4-methylcyclohexyl)methylamino]propan-2-ol
CID 103872936
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
2-amino-3-[(3-methylcyclopentyl)methylamino]propanoic acid
CID 107414133
2-methyl-3-[(4-methylcyclohexyl)methylamino]butanoic acid
CID 79398095
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-ethyl-2-[[(4-methylcyclohexyl)methylamino]methyl]butanoic acid
CID 122128807
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
1-[(3-methylcyclopentyl)methylamino]butan-2-ol
CID 107412667
3-[(4-ethylcyclohexyl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901066

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid (CID 103250453) is 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid is CC1CCC(CNCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid?
The InChIKey is XSTLUFBYBOWMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-8-2-4-9(5-3-8)6-16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).