2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid

C12H20F3NO2 — CID 103259397

IUPAC2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1(C)CCCC(NCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-11(2)5-3-4-8(6-11)16-7-9(10(17)18)12(13,14)15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyIQTMZJKITAAWJH-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.81
Rot. Bonds4

About 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103259397) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103259397
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1(C)CCCC(NCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-11(2)5-3-4-8(6-11)16-7-9(10(17)18)12(13,14)15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyIQTMZJKITAAWJH-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103259397) is 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid is CC1(C)CCCC(NCC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is IQTMZJKITAAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-11(2)5-3-4-8(6-11)16-7-9(10(17)18)12(13,14)15/h8-9,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).