2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H16F3NO3 — CID 79257768

IUPAC2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCCCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c10-9(11,12)7-13(6-8(15)16)4-2-1-3-5-14/h14H,1-7H2,(H,15,16)
InChIKeyVJCXFXLJCBFTCS-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.10
Rot. Bonds8

About 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257768) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257768
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCCCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c10-9(11,12)7-13(6-8(15)16)4-2-1-3-5-14/h14H,1-7H2,(H,15,16)
InChIKeyVJCXFXLJCBFTCS-UHFFFAOYSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-(Hydroxymethyl)pyrrolidin-1-yl)acetic acid; trifluoroacetic acid
CID 165672165
2-[(2-Hydroxycyclopentyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257706
2-[4-Hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258843
5-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]pentan-1-ol
CID 103857852
5-[2,2-Difluoroethyl(2-hydroxyethyl)amino]pentanoic acid
CID 107480832
5-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 107480916
5-[2,2-Difluoroethyl(2-hydroxyethyl)amino]pentan-1-ol
CID 107483853
2-[6-Hydroxyhexyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 107704620
2-(4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)acetic acid
CID 121204059
2-(4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)propanoic acid
CID 121204060
2-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
CID 129503528
2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
CID 129503529

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257768) is 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CCCCCO)CC(F)(F)F.
What is the InChIKey of 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VJCXFXLJCBFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c10-9(11,12)7-13(6-8(15)16)4-2-1-3-5-14/h14H,1-7H2,(H,15,16).
What are the key properties of 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).