3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid

C11H20F3NO2 — CID 79790943

IUPAC3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid
SMILESCCCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-3-4-5-6-7-8-15-10(2,9(16)17)11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeyIKFLJPYGRMZXJH-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.95
Rot. Bonds8

About 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid (PubChem CID 79790943) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid
PubChem CID79790943
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid
SMILESCCCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-3-4-5-6-7-8-15-10(2,9(16)17)11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeyIKFLJPYGRMZXJH-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.95
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

N-dodecyl-2-aminopropionic acid
CID 15919800
N-Dodecyl-L-alanine
CID 15919801
N-lauryl-d-ala
CID 15919802
Dimethyldodecyl glycine
CID 20493135
Hexylalanine
CID 53880319
2-Methyl-2-[(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60997737
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)butanoic acid
CID 15658522
(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
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid
CID 15658528

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid (CID 79790943) is 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid is CCCCCCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid?
The InChIKey is IKFLJPYGRMZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-3-4-5-6-7-8-15-10(2,9(16)17)11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(heptylamino)-2-methylpropanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.95, 8 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-(heptylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79790943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).