3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid

C6H9F4NO2 — CID 122181807

IUPAC3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid
SMILESNCC(CC(=O)O)C(F)(F)C(F)F
InChIInChI=1S/C6H9F4NO2/c7-5(8)6(9,10)3(2-11)1-4(12)13/h3,5H,1-2,11H2,(H,12,13)
InChIKeyKUKWCRHDSNZOCG-UHFFFAOYSA-N
MW203.13 g/mol
LogP0.94
Rot. Bonds5

About 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid

3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid (PubChem CID 122181807) has the molecular formula C6H9F4NO2 and a molecular weight of 203.13 g/mol. Its IUPAC name is 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid
PubChem CID122181807
Molecular FormulaC6H9F4NO2
Molecular Weight203.13 g/mol
Exact Mass203.06
IUPAC Name3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid
SMILESNCC(CC(=O)O)C(F)(F)C(F)F
InChIInChI=1S/C6H9F4NO2/c7-5(8)6(9,10)3(2-11)1-4(12)13/h3,5H,1-2,11H2,(H,12,13)
InChIKeyKUKWCRHDSNZOCG-UHFFFAOYSA-N
XLogP0.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
CID 96739926
3-(Aminomethyl)pentanoic acid
CID 14463330
3-(Aminomethyl)pentanoic acid hydrochloride
CID 71756374
4-Amino-3-(difluoromethyl)butanoic acid hydrochloride
CID 110209506
4-Amino-5,5-difluoropentanoic acid
CID 13050369
4-Amino-5,5,5-trifluoropentanoic acid
CID 20543342
(S)-2-Amino-5,5,5-trifluoro-3-(2,2,2-trifluoroethyl)pentanoic acid
CID 25112111
(S)-4-Amino-5,5,5-trifluoropentanoic acid
CID 29919120
5-Amino-3-(trifluoromethyl)pentanoic acid
CID 50989763
4-Amino-3-(trifluoromethyl)butanoic acid
CID 65439702
4-Amino-2-(trifluoromethyl)butanoic acid
CID 83914525
5,5,5-Trifluoro-3-(2,2,2-trifluoroethyl)-DL-norvaline
CID 86001851

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid?
The IUPAC name of 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid (CID 122181807) is 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid.
What is the SMILES notation for 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid?
The canonical SMILES for 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid is NCC(CC(=O)O)C(F)(F)C(F)F.
What is the InChIKey of 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid?
The InChIKey is KUKWCRHDSNZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F4NO2/c7-5(8)6(9,10)3(2-11)1-4(12)13/h3,5H,1-2,11H2,(H,12,13).
What are the key properties of 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid?
3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid has a molecular weight of 203.13 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,4,5,5-tetrafluoropentanoic acid is sourced from PubChem (CID 122181807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).