3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid

C9H16F3NO2 — CID 79788950

IUPAC3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid
SMILESCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-4-5-6-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyKHMSJPCMXZIALR-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.17
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid (PubChem CID 79788950) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid
PubChem CID79788950
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid
SMILESCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-4-5-6-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyKHMSJPCMXZIALR-UHFFFAOYSA-N
XLogP2.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Pentylamino)propanoic acid
CID 43467235
Hexylalanine
CID 53880319
Amyl-alanine
CID 57037985
2-Methyl-2-[(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60997737
2-[(3,3-Difluorocyclopentyl)amino]butanoic acid
CID 91516585
2-[[(2S,3S)-1,1,1-trifluoro-3,4-dimethylpentan-2-yl]amino]propanoic acid
CID 122577410
5-Amino-2-(difluoromethyl)-2-(ethylamino)pentanoic acid
CID 139456125
2-(1,1-Difluorododecylamino)propanoic acid
CID 149958578
2-[[(1R)-3,3-difluorocyclopentyl]amino]-2-methylbutanoic acid
CID 174608451
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid
CID 15658525
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid
CID 15658527
2-Methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid
CID 43619540

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid (CID 79788950) is 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid is CCCCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid?
The InChIKey is KHMSJPCMXZIALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-4-5-6-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid has a molecular weight of 227.23 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(pentylamino)propanoic acid is sourced from PubChem (CID 79788950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).