3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid

C13H22F3NO2 — CID 74955410

IUPAC3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NC(C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-4-5-6-7-8-10(13(14,15)16)17-11(9(2)3)12(18)19/h4,9-11,17H,1,5-8H2,2-3H3,(H,18,19)
InChIKeyKPNSJZHOJZHDKV-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.36
Rot. Bonds9

About 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid

3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (PubChem CID 74955410) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
PubChem CID74955410
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NC(C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-4-5-6-7-8-10(13(14,15)16)17-11(9(2)3)12(18)19/h4,9-11,17H,1,5-8H2,2-3H3,(H,18,19)
InChIKeyKPNSJZHOJZHDKV-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (CID 74955410) is 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is C=CCCCCC(NC(C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The InChIKey is KPNSJZHOJZHDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-4-5-6-7-8-10(13(14,15)16)17-11(9(2)3)12(18)19/h4,9-11,17H,1,5-8H2,2-3H3,(H,18,19).
What are the key properties of 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is sourced from PubChem (CID 74955410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).