3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid

C11H18F3NO3 — CID 106362475

IUPAC3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid
SMILESO=C(O)C(CNC1CCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8(10(17)18)5-15-9-4-2-1-3-7(9)6-16/h7-9,15-16H,1-6H2,(H,17,18)
InChIKeyNGEQUYHYCZWZJX-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.39
Rot. Bonds5

About 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid (PubChem CID 106362475) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid
PubChem CID106362475
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid
SMILESO=C(O)C(CNC1CCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8(10(17)18)5-15-9-4-2-1-3-7(9)6-16/h7-9,15-16H,1-6H2,(H,17,18)
InChIKeyNGEQUYHYCZWZJX-UHFFFAOYSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-3-[[2-(hydroxymethyl)cyclohexyl]amino]propan-2-ol
CID 104934387
3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid
CID 114123668
[(1R,2R)-2-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 99610237
2-[(cyclopentyloxyamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103262131
3-hydroxy-4-[[2-(hydroxymethyl)cyclopentyl]amino]butanoic acid
CID 106362427
3-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylpropan-1-ol
CID 104934327
[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 141194189
3,3,3-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]propanamide
CID 103816678
3,3,3-trifluoro-2-[[(2-phenylcyclopropyl)amino]methyl]propanoic acid
CID 103244651
3,3,3-trifluoro-2-[[(2-oxopiperidin-3-yl)amino]methyl]propanoic acid
CID 103248597
3-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpropan-1-ol
CID 106360784
2-[[2-(hydroxymethyl)cyclopentyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106360968

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid (CID 106362475) is 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid is O=C(O)C(CNC1CCCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid?
The InChIKey is NGEQUYHYCZWZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)8(10(17)18)5-15-9-4-2-1-3-7(9)6-16/h7-9,15-16H,1-6H2,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid is sourced from PubChem (CID 106362475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).