2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid

C11H20F3NO2 — CID 103253838

IUPAC2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(CC)(CC)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-4-10(5-2,6-3)15-7-8(9(16)17)11(12,13)14/h8,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVJWNXKIYZRRSTK-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103253838) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103253838
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(CC)(CC)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-4-10(5-2,6-3)15-7-8(9(16)17)11(12,13)14/h8,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVJWNXKIYZRRSTK-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanoic acid
CID 103238257
3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103251071
2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
CID 107866370
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103268682
2-[(cyclopentyloxyamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103262131
2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103255863
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103253838) is 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid is CCC(CC)(CC)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is VJWNXKIYZRRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-4-10(5-2,6-3)15-7-8(9(16)17)11(12,13)14/h8,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103253838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).